Experiment: 6EUH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG 3350 0.2 M Ammonium Formate

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.74

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	PIXEL	DECTRIS PILATUS3 6M		2016-02-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.97	Diamond	I04-1

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	1.76	68.19	99.9	11.5	5.5		36549

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	68.19	64330	3507	95.85	0.18526	0.18303	0.22559	RANDOM	23.755

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]
-1.11	-0.18	0.01	0.19	0.09	0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.502
r_dihedral_angle_3_deg	14.671
r_dihedral_angle_4_deg	11.026
r_dihedral_angle_1_deg	6.367
r_long_range_B_refined	4.785
r_long_range_B_other	4.785
r_scangle_other	3.265
r_mcangle_it	2.305
r_mcangle_other	2.305
r_scbond_it	2.057

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.502
r_dihedral_angle_3_deg	14.671
r_dihedral_angle_4_deg	11.026
r_dihedral_angle_1_deg	6.367
r_long_range_B_refined	4.785
r_long_range_B_other	4.785
r_scangle_other	3.265
r_mcangle_it	2.305
r_mcangle_other	2.305
r_scbond_it	2.057
r_scbond_other	2.057
r_angle_refined_deg	1.553
r_mcbond_it	1.526
r_mcbond_other	1.526
r_angle_other_deg	0.962
r_chiral_restr	0.092
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_bond_other_d	0.002
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