5MW8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	Magnesium Chloride, Sodium Acetate, PEG 6000

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.24

Symmetry
Space Group	P 1 21 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	KB focusing mirrors	2016-05-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	0.979260	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	2.4	71.5	97.3	0.073	0.999	14.9	6.7		18528

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	2.4	2.9	99.8		0.528	0.967	3.5	6.9

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	2.4	56.99	17573	938	97.25	0.24252	0.24101	0.27117	RANDOM	52.289

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]
5.67		-9.42	-1.88		2.74

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.828
r_dihedral_angle_3_deg	16.035
r_dihedral_angle_4_deg	10.276
r_dihedral_angle_1_deg	5.544
r_long_range_B_refined	4.549
r_long_range_B_other	4.516
r_mcangle_it	2.632
r_mcangle_other	2.632
r_scangle_other	2.143
r_mcbond_other	1.457

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.828
r_dihedral_angle_3_deg	16.035
r_dihedral_angle_4_deg	10.276
r_dihedral_angle_1_deg	5.544
r_long_range_B_refined	4.549
r_long_range_B_other	4.516
r_mcangle_it	2.632
r_mcangle_other	2.632
r_scangle_other	2.143
r_mcbond_other	1.457
r_mcbond_it	1.456
r_angle_refined_deg	1.22
r_scbond_it	1.167
r_scbond_other	1.167
r_angle_other_deg	0.869
r_chiral_restr	0.064
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.001
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