Experiment: 5M9F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100 mM HEPES pH 7.5, 12% w/v PEG 4000, 100 mM sodium acetate

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		2016-09-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.97927	ALBA	XALOC

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.8	29.33	99.9	0.103	0.995	8.6	5.8		59974			20.281

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.84	99.8		0.737	0.718	2.1	6

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	SAD	THROUGHOUT	1.8	29.33	56864	3008	99.78	0.16352	0.16126	0.2062	RANDOM	27.437

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]
0.25			0.65		-0.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.852
r_dihedral_angle_4_deg	15.378
r_dihedral_angle_3_deg	11.222
r_dihedral_angle_1_deg	7.147
r_long_range_B_refined	6.167
r_long_range_B_other	5.987
r_scangle_other	4.141
r_mcangle_other	3.097
r_mcangle_it	3.096
r_scbond_it	2.741

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.852
r_dihedral_angle_4_deg	15.378
r_dihedral_angle_3_deg	11.222
r_dihedral_angle_1_deg	7.147
r_long_range_B_refined	6.167
r_long_range_B_other	5.987
r_scangle_other	4.141
r_mcangle_other	3.097
r_mcangle_it	3.096
r_scbond_it	2.741
r_scbond_other	2.741
r_mcbond_it	2.282
r_mcbond_other	2.225
r_angle_refined_deg	1.656
r_angle_other_deg	0.928
r_chiral_restr	0.099
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
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