Experiment: 3C0S

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	20mM Tris, 150mM NaCl, 1mM MnCl2, pH7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.82

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 37.137	α = 99.5
b = 47.562	β = 111.39
c = 48.25	γ = 109.02

Symmetry
Space Group	P 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	MAR225		2007-04-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	1.033	ESRF	BM14

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	1.8	33.41	96.2	0.085	0.085	5.2	2	25511	24532		1.7	20.366

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)
	1.8	1.9	94.7		0.327

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	PDB ENTRY 2J6V	1.8	33.41	23273	23273	1258	96.16	0.20543	0.20543	0.20155	0.27497	RANDOM	22.876

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]
1.45	0.59	-1.34	-1.18	-0.7	-1.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.272
r_dihedral_angle_4_deg	21.632
r_dihedral_angle_3_deg	16.192
r_dihedral_angle_1_deg	6.583
r_scangle_it	4.866
r_scbond_it	3.175
r_mcangle_it	1.972
r_angle_refined_deg	1.859
r_mcbond_it	1.207
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.272
r_dihedral_angle_4_deg	21.632
r_dihedral_angle_3_deg	16.192
r_dihedral_angle_1_deg	6.583
r_scangle_it	4.866
r_scbond_it	3.175
r_mcangle_it	1.972
r_angle_refined_deg	1.859
r_mcbond_it	1.207
r_nbtor_refined	0.309
r_symmetry_vdw_refined	0.239
r_nbd_refined	0.22
r_xyhbond_nbd_refined	0.201
r_symmetry_hbond_refined	0.187
r_chiral_restr	0.133
r_bond_refined_d	0.023
r_gen_planes_refined	0.01
r_metal_ion_refined	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2233
Nucleic Acid Atoms
Solvent Atoms	290
Heterogen Atoms	4

Software

Software
Software Name	Purpose
REFMAC	refinement
BEST	data collection
iMOSFLM	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.