Experiment: 1FJ2

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	293	28 - 32% OF SATURATED AMMONIUM SULFATE, 0.1 M SODIUM ACETATE, DI-THIO-THREITOL, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.75	30

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 39.59	�� = 90
b = 127.89	�� = 102.8
c = 39.66	�� = 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	100	CCD	ADSC QUANTUM		2000-04-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X9B		NSLS	X9B

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	1.48	30	80	0.052	17	2.2	163216	50736	1	1	15.2

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	1.48	1.53	27		0.32	2.5	1.6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		1.5	20	1	50223	1293	80	0.183	0.237	random

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.3
p_staggered_tor	14.7
p_planar_tor	7
p_scangle_it	3.1
p_mcangle_it	2.1
p_scbond_it	2.1
p_mcbond_it	1.4
p_multtor_nbd	0.26
p_singtor_nbd	0.18
p_xyhbond_nbd	0.12

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	23.3
p_staggered_tor	14.7
p_planar_tor	7
p_scangle_it	3.1
p_mcangle_it	2.1
p_scbond_it	2.1
p_mcbond_it	1.4
p_multtor_nbd	0.26
p_singtor_nbd	0.18
p_xyhbond_nbd	0.12
p_chiral_restr	0.089
p_planar_d	0.038
p_angle_d	0.031
p_bond_d	0.019
p_plane_restr	0.013
p_hb_or_metal_coord
p_xhyhbond_nbd
p_special_tor

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3454
Nucleic Acid Atoms
Solvent Atoms	465
Heterogen Atoms	40

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SnB	phasing
SHARP	phasing
DM	model building
WARP	model building
REFMAC	refinement
DM	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 R01GM157729.