Experiment: 1VJH

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	hanging drop	7.5	295	Sodium Malonate, Sodium HEPES, DMEPEG 550, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K, hanging drop

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.49

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 45.681	α = 90
b = 34.261	β = 90.008
c = 78.597	γ = 90

Symmetry
Space Group	P 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		CCD	MARRESEARCH		2003-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 32-ID	0.97921	APS	32-ID

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	2.1	30	99.8	0.065				14582

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)
	2.1	2.14		100	0.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	2.1	21.93	13837	733	99.4	0.188	0.1857	0.2392	RANDOM	24.432

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]
-0.414		0.322	1.182		-0.768

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.77
r_scangle_it	5.296
r_scbond_it	3.297
r_mcangle_it	2.033
r_angle_refined_deg	1.513
r_mcbond_it	1.133
r_nbtor_refined	0.305
r_nbd_refined	0.204
r_symmetry_vdw_refined	0.185
r_xyhbond_nbd_refined	0.175

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.77
r_scangle_it	5.296
r_scbond_it	3.297
r_mcangle_it	2.033
r_angle_refined_deg	1.513
r_mcbond_it	1.133
r_nbtor_refined	0.305
r_nbd_refined	0.204
r_symmetry_vdw_refined	0.185
r_xyhbond_nbd_refined	0.175
r_symmetry_hbond_refined	0.156
r_chiral_restr	0.112
r_bond_refined_d	0.018
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1909
Nucleic Acid Atoms
Solvent Atoms	106
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
SOLVE	phasing
RESOLVE	phasing
DENZO	data reduction
SCALEPACK	data scaling
PDB_EXTRACT	data extraction

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.