Experiment: 6I6P

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293.15	15.00 %w/v PEG 3350, 0.40 M MG FORMATE

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.71

Symmetry
Space Group	P 21 21 21

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 PILATUS 6M		2017-04-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.99999	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.62	64.3	97.9	0.05	14.1	2.8		66950

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.62	1.87	98.1		0.596		2.8

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	1.62	64.3	63359	3577	97.92	0.15675	0.15386	0.20782	RANDOM	26.328

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]
-0.34			-0.24		0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.614
r_sphericity_free	31.354
r_dihedral_angle_4_deg	19.008
r_dihedral_angle_3_deg	11.28
r_sphericity_bonded	10.668
r_long_range_B_refined	5.843
r_long_range_B_other	5.527
r_dihedral_angle_1_deg	5.306
r_scangle_other	5.163
r_scbond_it	4.912

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.614
r_sphericity_free	31.354
r_dihedral_angle_4_deg	19.008
r_dihedral_angle_3_deg	11.28
r_sphericity_bonded	10.668
r_long_range_B_refined	5.843
r_long_range_B_other	5.527
r_dihedral_angle_1_deg	5.306
r_scangle_other	5.163
r_scbond_it	4.912
r_scbond_other	4.912
r_mcangle_it	4.491
r_mcangle_other	4.491
r_mcbond_it	4.054
r_mcbond_other	4.052
r_angle_other_deg	2.961
r_rigid_bond_restr	1.851
r_angle_refined_deg	1.318
r_chiral_restr	0.064
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_gen_planes_other	0.003
r_bond_other_d	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