Experiment: 5SX7

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	16-20% PEG 4000, 20% MPD, pH 5.6 0.1 M sodium citrate

Crystal Properties
Matthews coefficient	Solvent content
3.16	61.01

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 100.413	α = 90
b = 114.948	β = 90
c = 173.998	γ = 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	CCD	MARRESEARCH		2005-04-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A	0.9795	ESRF	BM30A

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	1.95	95.91	91.1	0.099	7.9	4.8		126909

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	1.95	2	95		0.48		4.6

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	1MWV	1.95	20	126909	6673	90.98	0.153	0.1511	0.1885	RANDOM	21.356

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]
0.05			0.02		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.077
r_dihedral_angle_4_deg	17.281
r_dihedral_angle_3_deg	13.904
r_dihedral_angle_1_deg	5.932
r_angle_refined_deg	2.101
r_mcangle_it	2.092
r_mcbond_it	1.422
r_mcbond_other	1.42
r_angle_other_deg	1.146
r_chiral_restr	0.142

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.077
r_dihedral_angle_4_deg	17.281
r_dihedral_angle_3_deg	13.904
r_dihedral_angle_1_deg	5.932
r_angle_refined_deg	2.101
r_mcangle_it	2.092
r_mcbond_it	1.422
r_mcbond_other	1.42
r_angle_other_deg	1.146
r_chiral_restr	0.142
r_bond_refined_d	0.025
r_gen_planes_refined	0.014
r_gen_planes_other	0.01
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11014
Nucleic Acid Atoms
Solvent Atoms	1472
Heterogen Atoms	156

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	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 R01GM133198.