Experiment: 4ZAN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		297	12% PEG 3350, 150mM sodium thiocyanate and 100mM Tris pH 7.2

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.61

Symmetry
Space Group	F 2 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2014-08-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.98	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	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	1.76	70.86	99.9	0.026	19.3	6.7		22355

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.76	1.81	100		0.36	2.4	6.4

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.76	70.86	22355	1074	99.9	0.14423	0.14243	0.18197	RANDOM	26.668

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.004
r_dihedral_angle_4_deg	18.924
r_dihedral_angle_1_deg	12.482
r_dihedral_angle_3_deg	12.439
r_long_range_B_refined	7.913
r_long_range_B_other	7.912
r_scangle_other	5.644
r_scbond_other	3.799
r_scbond_it	3.795
r_mcangle_it	3.447

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.004
r_dihedral_angle_4_deg	18.924
r_dihedral_angle_1_deg	12.482
r_dihedral_angle_3_deg	12.439
r_long_range_B_refined	7.913
r_long_range_B_other	7.912
r_scangle_other	5.644
r_scbond_other	3.799
r_scbond_it	3.795
r_mcangle_it	3.447
r_mcangle_other	3.447
r_mcbond_it	2.531
r_mcbond_other	2.531
r_angle_refined_deg	2.407
r_angle_other_deg	1.181
r_chiral_restr	0.303
r_bond_refined_d	0.022
r_gen_planes_refined	0.015
r_bond_other_d	0.003
r_gen_planes_other	0.003
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