Experiment: 2A14

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	5.6	300	2.0 M ammonium sulfate, 0.2 M K/Na tartrate, pH 5.6, VAPOR DIFFUSION, temperature 300K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.5

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 86.407	α = 90
b = 117.461	β = 90
c = 66.116	γ = 90

Symmetry
Space Group	C 2 2 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	IMAGE PLATE	RIGAKU RAXIS IV	VeriMAx	2005-06-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU FR-E

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.7	36.2	87.2	0.049	0.049	22.8	6.5	32589	32589			17.22

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.7	1.73	39.8		0.119	0.119	12.6	5.2	730

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1N7J	1.7	36.2	32589	31928	661	87.14	0.16412	0.16412	0.16344	0.19726	RANDOM	14.595

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]
0.72			-0.63		-0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.391
r_dihedral_angle_4_deg	16.858
r_dihedral_angle_3_deg	10.939
r_dihedral_angle_1_deg	6.024
r_scangle_it	2.976
r_scbond_it	1.834
r_angle_refined_deg	1.221
r_mcangle_it	1.109
r_mcbond_it	0.668
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.391
r_dihedral_angle_4_deg	16.858
r_dihedral_angle_3_deg	10.939
r_dihedral_angle_1_deg	6.024
r_scangle_it	2.976
r_scbond_it	1.834
r_angle_refined_deg	1.221
r_mcangle_it	1.109
r_mcbond_it	0.668
r_nbtor_refined	0.3
r_nbd_refined	0.191
r_symmetry_vdw_refined	0.172
r_symmetry_hbond_refined	0.119
r_xyhbond_nbd_refined	0.112
r_chiral_restr	0.077
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1980
Nucleic Acid Atoms
Solvent Atoms	310
Heterogen Atoms	31

Software

Software
Software Name	Purpose
REFMAC	refinement
CrystalClear	data reduction
SCALEPACK	data scaling
MOLREP	phasing
O	model building

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.