Experiment: 3C2J

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	hanging drop	7	313	tri-ammoniumcitrate, DMSO, pH 7.0, hanging drop, temperature 313K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.47

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 37.6	α = 90
b = 37.6	β = 90
c = 91.62	γ = 90

Symmetry
Space Group	P 41 2 2

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	MAR CCD 165 mm		2007-08-08	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.92039, 0.92032, 0.92047	BESSY	14.2

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	1.67	37.6	99	0.039	0.021	27.81	12.5	8306	8225	1	1

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	1.67	1.76	94.7		0.64	0.35	2.92	8.98

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.78	25.53	6802	314	99.82	0.222	0.22	0.24	0.265	0.27	RANDOM	53.16

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]
-1.01			-1.01		2.02

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.03
r_angle_refined_deg	2.49
r_scbond_it	2.039
r_angle_other_deg	1.566
r_symmetry_vdw_other	0.304
r_nbtor_refined	0.257
r_nbd_other	0.246
r_nbd_refined	0.198
r_xyhbond_nbd_refined	0.163
r_nbtor_other	0.121

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.03
r_angle_refined_deg	2.49
r_scbond_it	2.039
r_angle_other_deg	1.566
r_symmetry_vdw_other	0.304
r_nbtor_refined	0.257
r_nbd_other	0.246
r_nbd_refined	0.198
r_xyhbond_nbd_refined	0.163
r_nbtor_other	0.121
r_symmetry_vdw_refined	0.096
r_chiral_restr	0.092
r_symmetry_hbond_refined	0.091
r_gen_planes_refined	0.025
r_bond_refined_d	0.016
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms
Nucleic Acid Atoms	322
Solvent Atoms	21
Heterogen Atoms	124

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345dtb	data collection
HKL-2000	data reduction
SADABS	data scaling
SHELXDE	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.