Experiment: 3SEN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	100 mM Na/K phosphate, 1-10% PEG 2K, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.62	65.98

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 92.226	α = 90
b = 94.597	β = 90
c = 118.633	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	ADSC QUANTUM 315r		2010-07-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-E	0.97918	APS	24-ID-E

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	3.1	100	99.9	0.085	11.8	9.9		19376

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	3.1	3.21	100		0.59		10.2	1898

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	3SEI	3.1	73.96	19233	980	99.01	0.242	0.2399	0.2815	RANDOM	136.113

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]
-2.93			2.42		0.51

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.608
r_dihedral_angle_4_deg	16.406
r_dihedral_angle_3_deg	15.86
r_scangle_it	10.214
r_mcangle_it	8.228
r_scbond_it	5.754
r_dihedral_angle_1_deg	5.084
r_mcbond_it	4.635
r_angle_refined_deg	0.907
r_angle_other_deg	0.807

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.608
r_dihedral_angle_4_deg	16.406
r_dihedral_angle_3_deg	15.86
r_scangle_it	10.214
r_mcangle_it	8.228
r_scbond_it	5.754
r_dihedral_angle_1_deg	5.084
r_mcbond_it	4.635
r_angle_refined_deg	0.907
r_angle_other_deg	0.807
r_mcbond_other	0.303
r_chiral_restr	0.049
r_bond_refined_d	0.006
r_bond_other_d	0.004
r_gen_planes_refined	0.003
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4391
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	1

Software

Software
Software Name	Purpose
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
DENZO	data reduction
PHASER	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.