Experiment: 3SMP

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5		20% peg-1500, 0.2 M magnesium chloride, 0.1 M sodium cacodylate, pH 5.5, vapor diffusion, sitting drop

Crystal Properties
Matthews coefficient	Solvent content
2.8	55.8

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 152.68	�� = 90
b = 66.68	�� = 92.2
c = 88.16	�� = 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	CCD	MARMOSAIC 300 mm CCD		2011-06-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.0332	APS	23-ID-D

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	1.9	50	99.5	0.063	11.65			69596		-3	40.647

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	1.9	1.95	99.8		0.923	1.5

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 (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		THROUGHOUT	1.9	50	69492	3531	99.392	0.211	0.2092	0.21	0.242	0.24	THIN SHELLS (SFTOOLS)	31.841

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]
-1.297		0.495	2.843		-1.508

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.759
r_dihedral_angle_4_deg	19.094
r_dihedral_angle_3_deg	14.607
r_dihedral_angle_1_deg	5.371
r_scangle_it	3.402
r_scbond_it	2.175
r_angle_refined_deg	1.471
r_mcangle_it	1.394
r_angle_other_deg	0.901
r_mcbond_it	0.779

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.759
r_dihedral_angle_4_deg	19.094
r_dihedral_angle_3_deg	14.607
r_dihedral_angle_1_deg	5.371
r_scangle_it	3.402
r_scbond_it	2.175
r_angle_refined_deg	1.471
r_mcangle_it	1.394
r_angle_other_deg	0.901
r_mcbond_it	0.779
r_mcbond_other	0.206
r_chiral_restr	0.086
r_bond_refined_d	0.015
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	5454
Nucleic Acid Atoms
Solvent Atoms	123
Heterogen Atoms	119

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
REFMAC	refinement
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 R01GM157729.