2B23

Human estrogen receptor alpha ligand-binding domain and a glucocorticoid receptor-interacting protein 1 NR box II peptide

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.5		pH 4.50

Crystal Properties
Matthews coefficient	Solvent content
2	39.4

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 54.372	α = 90
b = 80.905	β = 109.68
c = 58.241	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	CCD	ADSC QUANTUM 315		2005-08-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C		APS	14-BM-C

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2	30	94.5	0.065	13.965	3.1		30529

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.07	94.7		0.392	2.318	3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1ZKY	2.1	30	24941	1338	94.49	0.2172	0.21414	0.27211	RANDOM	33.637

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-0.32		0.51	0.8		-0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.759
r_dihedral_angle_4_deg	20.302
r_dihedral_angle_3_deg	18.919
r_scangle_it	7.185
r_scbond_it	5.335
r_dihedral_angle_1_deg	4.932
r_mcangle_it	3.46
r_mcbond_it	2.39
r_angle_refined_deg	1.157
r_symmetry_hbond_refined	0.394

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.759
r_dihedral_angle_4_deg	20.302
r_dihedral_angle_3_deg	18.919
r_scangle_it	7.185
r_scbond_it	5.335
r_dihedral_angle_1_deg	4.932
r_mcangle_it	3.46
r_mcbond_it	2.39
r_angle_refined_deg	1.157
r_symmetry_hbond_refined	0.394
r_nbtor_refined	0.315
r_nbd_refined	0.235
r_symmetry_vdw_refined	0.177
r_xyhbond_nbd_refined	0.168
r_chiral_restr	0.079
r_bond_refined_d	0.009
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3872
Nucleic Acid Atoms
Solvent Atoms	30
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
SCALEPACK	data scaling
XTALVIEW	refinement
HKL-2000	data collection
HKL-2000	data reduction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.