Experiment: 2DB4

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	296	32% PEG 400, 240mM Sodium citrate, 100mM Tris-HCl (pH 7.5), 4% Glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 296K

Crystal Properties
Matthews coefficient	Solvent content
4.9	74.89

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 120.214	�� = 90
b = 125.229	�� = 90
c = 211.577	�� = 90

Symmetry
Space Group	P 21 21 21

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	RIGAKU		2005-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL26B1	1.0000	SPring-8	BL26B1

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	2.4	107.83		0.091	11.2	4.7	125160	124723			57.321

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	2.4	2.462			0.605	1.8	3.7	8579

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	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	2.4	107.83	1.8	124797	118450	6272	99.65	0.22529	0.22499	0.23094	RANDOM	57.321

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]
-3.32			2.75		0.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.302
r_dihedral_angle_3_deg	13.521
r_dihedral_angle_1_deg	4.705
r_scangle_it	1.624
r_angle_refined_deg	1.199
r_scbond_it	0.943
r_mcangle_it	0.742
r_mcbond_it	0.403
r_nbtor_refined	0.3
r_nbd_refined	0.194

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.302
r_dihedral_angle_3_deg	13.521
r_dihedral_angle_1_deg	4.705
r_scangle_it	1.624
r_angle_refined_deg	1.199
r_scbond_it	0.943
r_mcangle_it	0.742
r_mcbond_it	0.403
r_nbtor_refined	0.3
r_nbd_refined	0.194
r_symmetry_vdw_refined	0.182
r_symmetry_hbond_refined	0.173
r_xyhbond_nbd_refined	0.127
r_chiral_restr	0.089
r_metal_ion_refined	0.019
r_bond_refined_d	0.009
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11270
Nucleic Acid Atoms
Solvent Atoms	245
Heterogen Atoms	1134

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
AMoRE	phasing

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.