Experiment: 4ZFC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	289	15%-20% PEG8000, 100mM MES, 0.14M NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.41	48.94

Symmetry
Space Group	P 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	OXFORD ONYX CCD		2014-12-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SEALED TUBE	OXFORD DIFFRACTION ENHANCE ULTRA	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	80.368	100	0.113	11.2	5.3		46034

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.11	100		0.516	0.516	0.8	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		THROUGHOUT	2	80.368	43707	2326	99.95	0.17508	0.17284	0.21757	RANDOM	22.204

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]
2.48	0.12	-1.75	-0.69	0.49	-0.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.847
r_dihedral_angle_3_deg	13.621
r_dihedral_angle_4_deg	12.818
r_dihedral_angle_1_deg	6.139
r_long_range_B_refined	6.056
r_long_range_B_other	5.923
r_scangle_other	4.386
r_mcangle_it	2.831
r_mcangle_other	2.831
r_scbond_it	2.753

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.847
r_dihedral_angle_3_deg	13.621
r_dihedral_angle_4_deg	12.818
r_dihedral_angle_1_deg	6.139
r_long_range_B_refined	6.056
r_long_range_B_other	5.923
r_scangle_other	4.386
r_mcangle_it	2.831
r_mcangle_other	2.831
r_scbond_it	2.753
r_scbond_other	2.753
r_angle_refined_deg	1.938
r_mcbond_it	1.874
r_mcbond_other	1.872
r_angle_other_deg	0.899
r_chiral_restr	0.107
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
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