Experiment: 2UVO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1WGT	PDB ENTRY 1WGT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				CRYSTALLIZATION BUFFER: 20 MM SODIUM ACETATE, 6 MM CACL2, 4 % ETHANOL RESERVOIR: 0.04 M POTASSIUM DIHYDROGEN PHOSPHATE, 16 % PEG 8000, 20 % GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
2.8	56

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2006-10-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA		SLS	X06SA

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	1.4	37.48	93.5	0.08	11.87	3.75		137253		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	1.4	1.42	96.3		0.75	2.27	3.77

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1WGT	1.4	93.66	130373	6879	93.5	0.182	0.181	0.204	RANDOM	17.8

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]
0.02		0.12	0.41		-0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.06
r_dihedral_angle_3_deg	12.001
r_dihedral_angle_4_deg	6.783
r_dihedral_angle_1_deg	5.408
r_scangle_it	2.654
r_scbond_it	2.344
r_mcangle_it	1.261
r_angle_refined_deg	1.175
r_mcbond_it	0.926
r_nbtor_refined	0.299

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.06
r_dihedral_angle_3_deg	12.001
r_dihedral_angle_4_deg	6.783
r_dihedral_angle_1_deg	5.408
r_scangle_it	2.654
r_scbond_it	2.344
r_mcangle_it	1.261
r_angle_refined_deg	1.175
r_mcbond_it	0.926
r_nbtor_refined	0.299
r_nbd_refined	0.27
r_symmetry_vdw_refined	0.211
r_symmetry_hbond_refined	0.139
r_xyhbond_nbd_refined	0.1
r_chiral_restr	0.083
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded