Experiment: 1U1C

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.2	295	PEG 4000, MES, GLYCEROL, PH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 91.369	α = 90
b = 125.965	β = 90
c = 141.334	γ = 90

Symmetry
Space Group	P 21 21 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	CCD	ADSC QUANTUM 315		2003-07-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 8-BM	0.979	APS	8-BM

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	2.2	38.07	99.9	0.054		6.5	83127	83127

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	2.2	2.28	99.9		0.331		6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	2.2	38.07	72188	72188	8066	96.39	0.21878	0.21878	0.2155	0.24858	RANDOM	22.732

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]
-1.97			0.26		1.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.681
r_angle_refined_deg	0.883
r_scangle_it	0.603
r_scbond_it	0.354
r_mcangle_it	0.259
r_nbd_refined	0.164
r_mcbond_it	0.138
r_symmetry_vdw_refined	0.132
r_symmetry_hbond_refined	0.107
r_xyhbond_nbd_refined	0.096

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.681
r_angle_refined_deg	0.883
r_scangle_it	0.603
r_scbond_it	0.354
r_mcangle_it	0.259
r_nbd_refined	0.164
r_mcbond_it	0.138
r_symmetry_vdw_refined	0.132
r_symmetry_hbond_refined	0.107
r_xyhbond_nbd_refined	0.096
r_chiral_restr	0.06
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
r_metal_ion_refined	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11211
Nucleic Acid Atoms
Solvent Atoms	561
Heterogen Atoms	153

Software

Software
Software Name	Purpose
REFMAC	refinement
SCALEPACK	data scaling
CNS	refinement
MOSFLM	data reduction
CNS	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.