5LJI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	100mM Bis-Tris pH 5.5 and 200 mM calcium chloride, 10% glycerol,2 M ammonium sulphate.

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.67

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 S 6M		2013-05-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.07	37	99.2	0.094	18.9	16		15961

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	2.07	37	15160	801	99.22	0.18948	0.18736	0.22871	RANDOM	38.684

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]
0.71	0.71		0.71		-2.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.861
r_dihedral_angle_3_deg	21.183
r_dihedral_angle_4_deg	14.823
r_long_range_B_refined	7.678
r_long_range_B_other	7.657
r_dihedral_angle_1_deg	6.758
r_scangle_other	5.43
r_scbond_it	3.661
r_scbond_other	3.659
r_mcangle_it	3.006

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.861
r_dihedral_angle_3_deg	21.183
r_dihedral_angle_4_deg	14.823
r_long_range_B_refined	7.678
r_long_range_B_other	7.657
r_dihedral_angle_1_deg	6.758
r_scangle_other	5.43
r_scbond_it	3.661
r_scbond_other	3.659
r_mcangle_it	3.006
r_mcangle_other	3.005
r_angle_refined_deg	2.047
r_mcbond_other	2.033
r_mcbond_it	2.032
r_angle_other_deg	1.078
r_chiral_restr	0.143
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_bond_other_d	0.003
r_gen_planes_other	0.002
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