Experiment: 6EUG

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
2.14	42.45

Symmetry
Space Group	H 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	DECTRIS PILATUS3 6M		2017-05-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.93	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	1.61	25.59	99.9	7.2	5.6		45732

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	1.61	25.59	44357	2255	99.97	0.13611	0.1336	0.18654	RANDOM	20.33

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]
-0.31	-0.16		-0.31		1.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.976
r_sphericity_free	21.312
r_dihedral_angle_3_deg	12.764
r_dihedral_angle_4_deg	12.538
r_sphericity_bonded	7.531
r_dihedral_angle_1_deg	6.577
r_long_range_B_refined	3.293
r_long_range_B_other	3.293
r_scangle_other	2.74
r_scbond_it	2.457

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.976
r_sphericity_free	21.312
r_dihedral_angle_3_deg	12.764
r_dihedral_angle_4_deg	12.538
r_sphericity_bonded	7.531
r_dihedral_angle_1_deg	6.577
r_long_range_B_refined	3.293
r_long_range_B_other	3.293
r_scangle_other	2.74
r_scbond_it	2.457
r_scbond_other	2.456
r_mcangle_other	2.333
r_mcangle_it	2.319
r_mcbond_it	1.921
r_mcbond_other	1.897
r_rigid_bond_restr	1.693
r_angle_refined_deg	1.532
r_angle_other_deg	0.989
r_chiral_restr	0.105
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.003
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