5LSX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Hepes, pH 7.3, 0.1MKSCN, 25-30%MPEG2000

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.1

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 300K		2013-02-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9763	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.7	55.19	99.7	15.8	6.3		54976

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	FOURIER SYNTHESIS	THROUGHOUT	2.9	36.75	6695	340	99.67	0.1844	0.17947	0.28025	RANDOM	122.365

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]
11			-9.12		-1.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.938
r_dihedral_angle_3_deg	19.342
r_dihedral_angle_4_deg	16.123
r_long_range_B_other	15.848
r_long_range_B_refined	15.761
r_scbond_it	9.072
r_scbond_other	9.067
r_mcbond_other	7.645
r_mcbond_it	7.641
r_dihedral_angle_1_deg	7.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.938
r_dihedral_angle_3_deg	19.342
r_dihedral_angle_4_deg	16.123
r_long_range_B_other	15.848
r_long_range_B_refined	15.761
r_scbond_it	9.072
r_scbond_other	9.067
r_mcbond_other	7.645
r_mcbond_it	7.641
r_dihedral_angle_1_deg	7.29
r_angle_refined_deg	1.421
r_angle_other_deg	0.958
r_chiral_restr	0.081
r_bond_refined_d	0.01
r_bond_other_d	0.003
r_gen_planes_refined
r_gen_planes_other
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_mcangle_it
r_mcangle_other
r_scangle_it
r_scangle_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded