2H77

Crystal structure of human TR alpha bound T3 in monoclinic space group

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	1.0 M sodium cacodylate and 0.1M sodium acetate threehydrate, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
4.33	71.56

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 117.569	�� = 90
b = 80.626	�� = 121.09
c = 62.614	�� = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate	Mirrors	2004-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.54

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.33	62.994	86	0.086	0.086	7.7	1.8	18468	18468	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.33	2.46	90		0.383	0.383	2	1.7	2807

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.33	32.22	18468	18467	942	85.9	0.19	0.19	0.187	0.238	RANDOM	51.043

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]
0.01		-0.03			-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.016
r_dihedral_angle_3_deg	19.904
r_dihedral_angle_4_deg	18.924
r_dihedral_angle_1_deg	7.528
r_scangle_it	4.934
r_scbond_it	3.347
r_angle_refined_deg	2.617
r_mcangle_it	2.066
r_mcbond_it	1.264
r_symmetry_hbond_refined	0.372

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.016
r_dihedral_angle_3_deg	19.904
r_dihedral_angle_4_deg	18.924
r_dihedral_angle_1_deg	7.528
r_scangle_it	4.934
r_scbond_it	3.347
r_angle_refined_deg	2.617
r_mcangle_it	2.066
r_mcbond_it	1.264
r_symmetry_hbond_refined	0.372
r_nbtor_refined	0.296
r_xyhbond_nbd_refined	0.246
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.22
r_chiral_restr	0.154
r_bond_refined_d	0.027
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2047
Nucleic Acid Atoms
Solvent Atoms	70
Heterogen Atoms	23

Software

Software
Software Name	Purpose
SCALA	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345	data collection
CCP4	data scaling

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 R01GM157729.