Experiment: 3S8S

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	291	1.5 M ammonium sulfate, 0.1 M bistris propane, pH 7.0, vapor diffusion, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
1.61	23.8

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 35.65	α = 90
b = 31.51	β = 114.12
c = 39.32	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	100	CCD	MARMOSAIC 300 mm CCD		2011-04-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.97941	APS	23-ID-B

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	1.3	31.29	98.9	0.066	12.39			19651		-3	16.625

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	1.3	1.33	96.3		0.705	1.9

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	composite of pdb entries 3LPY and 2J8A	1.3	31.29	19618	995	98.97	0.17	0.168	0.198	RANDOM	8.62

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]
0.13		0.2	-0.07		0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.815
r_dihedral_angle_4_deg	11.439
r_dihedral_angle_3_deg	10.519
r_dihedral_angle_1_deg	5.657
r_scangle_it	4.342
r_scbond_it	2.752
r_mcangle_it	1.966
r_angle_refined_deg	1.425
r_mcbond_it	1.158
r_angle_other_deg	0.891

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.815
r_dihedral_angle_4_deg	11.439
r_dihedral_angle_3_deg	10.519
r_dihedral_angle_1_deg	5.657
r_scangle_it	4.342
r_scbond_it	2.752
r_mcangle_it	1.966
r_angle_refined_deg	1.425
r_mcbond_it	1.158
r_angle_other_deg	0.891
r_mcbond_other	0.379
r_chiral_restr	0.095
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	850
Nucleic Acid Atoms
Solvent Atoms	96
Heterogen Atoms	17

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.