Experiment: 2NWL

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1XFH	PDB ENTRY 1xfh

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	277	pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
4.64	73.48

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 115.296	α = 90
b = 115.296	β = 90
c = 323.781	γ = 120

Symmetry
Space Group	P 61

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray						M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A		NSLS	X29A

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.96	100	89.9	0.074	17.1	5.2		15137

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.4	3.5	47.8		0.36	2	2.5

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	PDB ENTRY 1xfh	2.96	100	15137	1728	69.28	0.238	0.236	0.265	RANDOM	101.432

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]
3.86	1.93		3.86		-5.79

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.627
r_dihedral_angle_3_deg	22.652
r_dihedral_angle_4_deg	20.757
r_dihedral_angle_1_deg	7.565
r_angle_refined_deg	1.849
r_mcangle_it	1.834
r_scangle_it	1.553
r_scbond_it	1.151
r_mcbond_it	1.092
r_nbtor_refined	0.349

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.627
r_dihedral_angle_3_deg	22.652
r_dihedral_angle_4_deg	20.757
r_dihedral_angle_1_deg	7.565
r_angle_refined_deg	1.849
r_mcangle_it	1.834
r_scangle_it	1.553
r_scbond_it	1.151
r_mcbond_it	1.092
r_nbtor_refined	0.349
r_nbd_refined	0.276
r_xyhbond_nbd_refined	0.229
r_symmetry_vdw_refined	0.122
r_chiral_restr	0.101
r_bond_refined_d	0.017
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8575
Nucleic Acid Atoms
Solvent Atoms	3
Heterogen Atoms	78

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
CBASS	data collection
HKL-2000	data reduction
HKL-2000	data scaling

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.