5TJJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.8 M succinic acid, pH 7.0, cryo 30% glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.85

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r	mirrors	2011-10-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97926	APS	19-ID

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	2.5	30	99.8	0.122	12.56	4.7		20970		-3

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	2.5	2.54	100		0.9	0.632	1.99	4.8

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	2.5	30	19818	1051	99.76	0.19198	0.18967	0.23426	RANDOM	50.146

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]
-0.61			-0.61		1.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.185
r_dihedral_angle_4_deg	17.73
r_dihedral_angle_3_deg	13.82
r_dihedral_angle_1_deg	5.651
r_long_range_B_refined	3.532
r_long_range_B_other	3.532
r_scangle_other	2.6
r_mcangle_it	1.921
r_mcangle_other	1.92
r_scbond_it	1.616

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.185
r_dihedral_angle_4_deg	17.73
r_dihedral_angle_3_deg	13.82
r_dihedral_angle_1_deg	5.651
r_long_range_B_refined	3.532
r_long_range_B_other	3.532
r_scangle_other	2.6
r_mcangle_it	1.921
r_mcangle_other	1.92
r_scbond_it	1.616
r_scbond_other	1.615
r_angle_refined_deg	1.479
r_mcbond_it	1.165
r_mcbond_other	1.164
r_angle_other_deg	0.962
r_chiral_restr	0.084
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
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