crystallographic data collection and refinement statistics (5)

elife-12792-v4.xml

10.7554/eLife.12792.022

Table 3.Crystallographic data collection and refinement statistics.

	ERα LBD D538G Apo	ERα LBD D538G-E2	ERα LBD D538G-4OHT
Data collection
Space group	P2₁	P2₁	P2₁2₁2₁
a, b, c (Å)	56.14, 82.66, 59.11	56.08, 84.18, 58.37	104.65, 104.65, 191.38
α, β, γ (°)	90.00, 111.05, 90.00	90.00, 108.83, 90.00	90.00, 90.00, 90.00
Resolution range	55.17-2.24 Å	55.25-1.90	50.00-3.07
Number of reflections
(all/unique)	91,607/24,107	169,519/40,361	60,232/9,874
I/σ (highest resolution)	2.37	2.36	1.70
R_merge	11.4	7.3	11.4
Completeness (%)	98.9	99.3	96.7
Redundancy	3.8	4.2	6.1
Refinement
Rwork/Rfree	19.8/24.9	17.9/21.4	21.6/28.3
No. Residues/chain
ERα LBD D538G	241	242	216
GRIP peptide	6	6	0
Water	16	44	2
Ligand	0	1	1
RMSD
Bond lengths (Å)	0.015	0.0170	0.0128
Bond angles (°)	1.76	1.5441	1.5356
Chiral volume	0.1117	0.1267	0.1036
Ramachandran plot statistics
Preferred number (%)	428 (96.40%)	443 (98.88%)	1,563 (95.42%)
Additional allowed (%)	3.60 (3.6%)	5 (1.12% )	75 (4.58%)
Outliers (%)	0	0	0

10.7554/eLife.31259.020

Table 2.Crystallographic data collection and refinement statistics

	F80Y	F80M	F83M	T114S
Data collection	PDB 6B24	PDB 6B2A	PDB 6B2B	PDB 6B2D
Spacegroup	P4₁	P4₁	P4₁	P4₁
Cell dimensions
a, b, c (Å)	88.4, 88.4, 146.1	87.3, 87.3, 143.2	87.0, 87.0, 141.4	87.1, 87.1, 143.9
a, b, g (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
Resolution (Å)	42.7–2.75 (2.90–2.75)	43.7–2.65 (2.78–2.65)	47.1–2.60 (2.72–2.60)	37.8–3.01 (3.19–3.01)
R_meas	0.111 (1.40)	0.099 (1.52)	0.107 (1.98)	0.106 (1.57)
I/σ	11.2 (1.5)	14.4 (1.5)	15.0 (1.5)	14.1 (1.5)
CC_1/2	0.998 (0.714)	0.997 (0.667)	1.00 (0.662)	0.999 (0.707)
Completeness	95.9 (97.2)	100 (100)	99.9 (99.9)	99.8 (99.6)
Multiplicity	10.1 (9.5)	9.9 (8.7)	12.9 (13.2)	8.7 (8.9)
Refinement Statistics
Resolution (Å)	42.7–2.75	43.7–2.65	47.1–2.60	37.8–3.01
No. Reflections	26553	29629	30718	20151
R_work/R_free	0.225/0.251	0.225/0.243	0.221/0.250	0.238/0.254
Ramachandran Favored	0.97	0.97	0.97	0.97
Ramachandran Outliers, %	0	0	0.2	0
RMS deviations
Bond Lengths (Å)	0.0076	0.0072	0.0070	0.0065
Bond Angles (°)	1.10	1.12	1.13	1.03

10.7554/eLife.37161.017

Table 3.Crystallographic data collection and refinement statistics.

	ERα LBD-BZA
Data Collection
Space Group	P1
a, b, c (Å)	53.57, 59.17, 94.14
α, β, γ (°)	86.76, 75.36, 63.03
Resolution Range	50–2.49
Number of Reflections
(all/unique)	63,978/29,080
I/σ (highest resolution)	1.35
R_merge	8.0
Completeness (%)	97.6
Redundancy	2.2
Refinement
Rwork/Rfree	21.1/29.3
No. Residues/Chain
ERα LBD D538G	241
GRIP Peptide	0
Water	5
Ligand	1
RMSD
Bond lengths (Å)	0.010
Bond angles (°)	1.575
Chiral volume	0.1016
Ramachandran plot statistics
Preferred number (%)	837 (97.44%)
Additional allowed (%)	18 (2.10%)
Outliers (%)	4 (0.47%)

10.7554/eLife.37688.012

Table 2.Crystallographic data collection and refinement statistics

	426c core^†-VRC01_GL
Data collection
Space group	C2
Cell dimensions
a, b, c (Å)	197.082, 109.003, 103.225
α, β, γ (°)	90.000, 114.468, 90.000
Resolution (Å)	50–2.32 (2.36–2.32)*
R_sym or R_merge	0.076 (0.643)*
I/sI	23.4 (1.8)*
Completeness (%)	95.6 (66.8)*
Redundancy	7.4 (5.7)*
CC1/2	(0.823)*
Refinement
Resolution (Å)	46.98–2.315 (2.398–2.315)*
No. reflections	83086
R_work/R_free	24.38/29.55 (42.67/49.28)
No. atoms	12470
Protein	11746
Water	325
Ligand	399
B-factors (Å²)	74.22
Protein	73.57
Water	69.62
Ligand	97.10
R.m.s deviations
Bond lengths (Å)	0.003
Bond angles (°)	0.60
Ramachadran Favored %	93.39
Ramachadran Outliers %	0.13
MolProbity all-atoms clashscore	4.05

10.7554/eLife.49853.011

Table 3.Crystallographic data collection and refinement statistics

Construct (PDB ID)	2-blades (6R5X)	3-blades (6R5Z)	4-blades (6R5Y)	5-blades (6R60)
Data collection
Space group	C222₁	P2₁	P2₁2₁2	C2
Cell dimensions
a, b, c (Å)	55.24, 119.7, 84.15	53.55, 92.35, 61.43	97.72, 127.2, 72.96	39.75, 107.5, 179.2
α, β, γ (°)	90.00, 90.00, 90.00	90.00, 94.95, 90.00	90.00, 90.00, 90.00	90.00, 94.40, 90.00
Resolution (Å)	32.3–1.70 (1.80–1.70) *	38.3–1.75 (1.85–1.75) *	38.7–2.15 (2.28–2.15) *	39.8–1.75 (1.85–1.75) *
R_merge	4.8 (56.7)	6.3 (89.4)	11.0 (76.4)	8.8 (45.4)
I / σI	17.8 (2.32)	13.5 (1.55)	10.1 (1.94)	9.17 (1.92)
Completeness (%)	99.3 (97.4)	99.2 (95.9)	99.4 (99.0)	98.1 (95.3)
Redundancy	4.31 (4.38)	4.67 (4.44)	3.70 (3.51)	3.31 (3.40)
Refinement
Resolution (Å)	32.3–1.70	38.3–1.75	38.7–2.15	39.8–1.75
No. reflections	29426	56974	47400	70952
R_work/R_free	0.20/0.24	0.19/0.21	0.22/0.25	0.20/0.24
No. atoms
Protein	2364	5357	7350	5639
Ligands (Zn²⁺)	0	0	6	0
Water	314	302	330	691
B-factors
Protein	24.30	32.30	36.50	26.70
Ligands (Zn²⁺)	-	-	50.60	-
Water	35.30	36.70	33.70	35.50
R.m.s. deviations
Bond lengths (Å)	0.012	0.017	0.011	0.013
Bond angles (°)	1.55	1.72	1.51	1.53

^*Values in parentheses are for highest-resolution shell.