Experiment: 2NSB

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.5	293	14% PEG 4000, 0.2M potassium chloride 0.2M, 0.1M MES, pH 6.5, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 48.092	α = 90
b = 86.553	β = 90
c = 32.954	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		CCD	ADSC QUANTUM 4	KOHZU double crystal monochromator with a sagittally focused second crystal.	2005-02-24	M	MAD
2	1
3	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4A	0.97917, 0.97884, 0.96864	NSLS	X4A

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	3.2	50	91.8	0.029	28.3	3		2373

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	3.2	3.31	68.2		0.126		1.8	302

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	MAD	THROUGHOUT	3.2	19.8	2343	224	100	0.262	0.256	0.262	RANDOM	101.166

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]
0.38			-0.31		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.104
r_dihedral_angle_4_deg	18.079
r_dihedral_angle_3_deg	17.455
r_mcangle_it	3.261
r_scangle_it	3.18
r_scbond_it	1.891
r_mcbond_it	1.752
r_angle_refined_deg	1.208
r_dihedral_angle_1_deg	1.093
r_nbtor_refined	0.343

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.104
r_dihedral_angle_4_deg	18.079
r_dihedral_angle_3_deg	17.455
r_mcangle_it	3.261
r_scangle_it	3.18
r_scbond_it	1.891
r_mcbond_it	1.752
r_angle_refined_deg	1.208
r_dihedral_angle_1_deg	1.093
r_nbtor_refined	0.343
r_symmetry_vdw_refined	0.302
r_nbd_refined	0.299
r_xyhbond_nbd_refined	0.164
r_symmetry_hbond_refined	0.155
r_chiral_restr	0.077
r_bond_refined_d	0.011
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	898
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
SOLVE	phasing
RESOLVE	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
DENZO	data reduction
CCP4	data scaling

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.