5ZYB

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3W8K

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	PEG 8000, 100 mM sodium cacodylate buffer (pH 6.5), 0.2 M zinc acetate

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.76

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	PIXEL	DECTRIS PILATUS3 S 6M		2016-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-5A	1.0	Photon Factory	BL-5A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.13	61.51	99.9	10.8	3.2		20024

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.13	2.18	100

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	3W8K	2.13	42.69	19050	957	99.84	0.15979	0.15753	0.2048	RANDOM	23.931

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		1.41	-1.85		1.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.804
r_dihedral_angle_4_deg	17.721
r_dihedral_angle_3_deg	12.629
r_dihedral_angle_1_deg	6.768
r_long_range_B_refined	5.149
r_long_range_B_other	5.119
r_scangle_other	3.683
r_scbond_it	2.355
r_scbond_other	2.355
r_mcangle_it	2.276

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.804
r_dihedral_angle_4_deg	17.721
r_dihedral_angle_3_deg	12.629
r_dihedral_angle_1_deg	6.768
r_long_range_B_refined	5.149
r_long_range_B_other	5.119
r_scangle_other	3.683
r_scbond_it	2.355
r_scbond_other	2.355
r_mcangle_it	2.276
r_mcangle_other	2.275
r_mcbond_it	1.533
r_mcbond_other	1.511
r_angle_refined_deg	1.279
r_angle_other_deg	0.95
r_chiral_restr	0.063
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d	0.001
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