Experiment: 4UHW

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ZYV	PDB ENTRY 3ZYV

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.1

Symmetry
Space Group	P 42 21 2

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 6M			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	2.6	74.46	100	0.26	11.2	16.5		46600		1.5

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	2.6	2.69	100		1.18	1.5	15.8

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 3ZYV	2.6	105.31	44241	2359	99.97	0.19099	0.18875	0.233	RANDOM	75.477

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]
0.11			0.11		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.827
r_dihedral_angle_4_deg	15.574
r_dihedral_angle_3_deg	14.142
r_dihedral_angle_1_deg	6.206
r_long_range_B_refined	3.713
r_long_range_B_other	3.707
r_scangle_other	2.009
r_mcangle_it	1.957
r_mcangle_other	1.957
r_angle_refined_deg	1.286

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.827
r_dihedral_angle_4_deg	15.574
r_dihedral_angle_3_deg	14.142
r_dihedral_angle_1_deg	6.206
r_long_range_B_refined	3.713
r_long_range_B_other	3.707
r_scangle_other	2.009
r_mcangle_it	1.957
r_mcangle_other	1.957
r_angle_refined_deg	1.286
r_scbond_it	1.169
r_scbond_other	1.169
r_mcbond_it	1.122
r_mcbond_other	1.122
r_angle_other_deg	0.897
r_chiral_restr	0.071
r_bond_refined_d	0.008
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded