Experiment: 5ZIY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	15% PEG 8000, 0.1M Hepes, pH 7.4, and 0.2M zinc acetate

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.08

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	CCD	ADSC QUANTUM 270		2017-07-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PAL/PLS BEAMLINE 7A (6B, 6C1)	1.00004	PAL/PLS	7A (6B, 6C1)

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	30	95.4	0.096	20.2	2.6		23891

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	2.24			0.435	4.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	2.2	30	22641	1214	95.22	0.21441	0.21244	0.24976	RANDOM	32.681

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]
-3.26		1.04	1.75		2.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.276
r_dihedral_angle_3_deg	15.299
r_dihedral_angle_4_deg	11.573
r_dihedral_angle_1_deg	4.99
r_angle_other_deg	4.392
r_scangle_it	3.611
r_scbond_it	2.114
r_angle_refined_deg	1.365
r_mcangle_it	1.081
r_mcbond_it	0.573

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.276
r_dihedral_angle_3_deg	15.299
r_dihedral_angle_4_deg	11.573
r_dihedral_angle_1_deg	4.99
r_angle_other_deg	4.392
r_scangle_it	3.611
r_scbond_it	2.114
r_angle_refined_deg	1.365
r_mcangle_it	1.081
r_mcbond_it	0.573
r_chiral_restr	0.078
r_bond_refined_d	0.016
r_gen_planes_other	0.007
r_gen_planes_refined	0.006
r_bond_other_d
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_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