Experiment: 4UWX

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Z2C	PDB ENTRY 1Z2C

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.2 M NACL, 0.1 M TRIS/HCL PH 8.0, 20% PEG6000

Crystal Properties
Matthews coefficient	Solvent content
2.68	54

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 2M	MIRRORS TOROIDAL FOCUSSING	2013-12-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA		SLS	X06DA

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	1.65	105.37	99.7	0.07	9.37	3.13		75030		2	23.1

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	1.65	1.66	99.9		0.73	1.33	3.24

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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 1Z2C	1.65	32.317	2	75028	3777	99.667	0.177	0.1755	0.2101	RANDOM	26.92

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]
-0.064		-0.136	2.16		-2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.109
r_dihedral_angle_4_deg	19.444
r_dihedral_angle_3_deg	13.749
r_scbond_it	8.871
r_scangle_it	8.458
r_dihedral_angle_1_deg	5.22
r_mcangle_it	4.505
r_mcbond_it	2.967
r_angle_refined_deg	2.005
r_angle_other_deg	1.316

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.109
r_dihedral_angle_4_deg	19.444
r_dihedral_angle_3_deg	13.749
r_scbond_it	8.871
r_scangle_it	8.458
r_dihedral_angle_1_deg	5.22
r_mcangle_it	4.505
r_mcbond_it	2.967
r_angle_refined_deg	2.005
r_angle_other_deg	1.316
r_mcbond_other	0.751
r_nbd_refined	0.308
r_nbd_other	0.295
r_xyhbond_nbd_refined	0.195
r_nbtor_refined	0.183
r_chiral_restr	0.111
r_bond_refined_d	0.022
r_gen_planes_refined	0.011
r_bond_other_d	0.007
r_gen_planes_other	0.005
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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