Experiment: 5WYX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 4000, calcium chloride, Tris-HCl, ethylene glycol

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.06

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	95	CCD	ADSC QUANTUM 270		2016-02-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NE3A	1.0000	Photon Factory	AR-NE3A

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	2.4	50	99.7	30	3.5		144258

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	2.4	40.164	70051	3589	99.54	0.20343	0.20067	0.25628	RANDOM	59.575

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]
-0.01			0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.412
r_dihedral_angle_4_deg	17.095
r_dihedral_angle_3_deg	16.443
r_long_range_B_other	10.396
r_long_range_B_refined	10.392
r_scangle_other	7.755
r_dihedral_angle_1_deg	7.193
r_mcangle_it	6.571
r_mcangle_other	6.571
r_scbond_it	5.104

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.412
r_dihedral_angle_4_deg	17.095
r_dihedral_angle_3_deg	16.443
r_long_range_B_other	10.396
r_long_range_B_refined	10.392
r_scangle_other	7.755
r_dihedral_angle_1_deg	7.193
r_mcangle_it	6.571
r_mcangle_other	6.571
r_scbond_it	5.104
r_scbond_other	5.103
r_mcbond_it	4.622
r_mcbond_other	4.614
r_angle_refined_deg	1.907
r_angle_other_deg	1.119
r_chiral_restr	0.099
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
r_bond_other_d	0.005
r_gen_planes_other	0.004
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