Experiment: 3NS1

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	sitting batch	7	298	PEG 8000, pH 7.0, sitting batch, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 134.636	α = 90
b = 73.928	β = 97.01
c = 140.353	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		CCD	MAR CCD 165 mm		2008-10-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.9793	APS	31-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.6	45.5	92.4	7.5		84753	78350		2	27.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.6	2.668	92.4

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.6	45.5	78350	3922	92.42	0.2195	0.2169	0.2691	RANDOM	27.0715

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]
-1.72		-0.19	0.25		1.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.493
r_dihedral_angle_4_deg	21.578
r_dihedral_angle_3_deg	17.837
r_dihedral_angle_1_deg	6.708
r_scangle_it	2.936
r_scbond_it	1.827
r_angle_refined_deg	1.682
r_mcangle_it	1.174
r_mcbond_it	0.711
r_symmetry_vdw_refined	0.385

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.493
r_dihedral_angle_4_deg	21.578
r_dihedral_angle_3_deg	17.837
r_dihedral_angle_1_deg	6.708
r_scangle_it	2.936
r_scbond_it	1.827
r_angle_refined_deg	1.682
r_mcangle_it	1.174
r_mcbond_it	0.711
r_symmetry_vdw_refined	0.385
r_nbtor_refined	0.306
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.156
r_symmetry_hbond_refined	0.146
r_chiral_restr	0.112
r_bond_refined_d	0.016
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	18872
Nucleic Acid Atoms
Solvent Atoms	287
Heterogen Atoms	198

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
MOSFLM	data reduction
SCALA	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.