5C9L

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	0.1 M Tris-HCl, 10% PEG 4000, 0.2 M CaCl2, pH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.96	58.48

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2013-08-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	1.005	PETRA III, EMBL c/o DESY	P13 (MX1)

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	1.65	76.75	99.7	0.048	36.2	13.5		59360

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	1.65	1.74	99.1		0.154	14.4	13.7

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	1.65	39.15	56352	3001	99.6	0.14158	0.14063	0.15894	RANDOM	14.117

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]
0.28			0.07		-0.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.512
r_dihedral_angle_4_deg	15.513
r_dihedral_angle_3_deg	11.615
r_dihedral_angle_1_deg	7.783
r_long_range_B_refined	5.874
r_long_range_B_other	5.563
r_scangle_other	3.882
r_scbond_it	2.821
r_scbond_other	2.812
r_mcangle_it	2.762

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.512
r_dihedral_angle_4_deg	15.513
r_dihedral_angle_3_deg	11.615
r_dihedral_angle_1_deg	7.783
r_long_range_B_refined	5.874
r_long_range_B_other	5.563
r_scangle_other	3.882
r_scbond_it	2.821
r_scbond_other	2.812
r_mcangle_it	2.762
r_mcangle_other	2.762
r_angle_refined_deg	2.397
r_mcbond_it	1.952
r_mcbond_other	1.95
r_angle_other_deg	1.244
r_chiral_restr	0.169
r_bond_refined_d	0.068
r_gen_planes_refined	0.014
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