Experiment: 4R1Z

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100 mM Imidazole, 1M Sodium Acetate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.68	66.57

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	Si(III)	2013-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-D	1.734	APS	21-ID-D

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	3.3	29	99.89	0.111	56.2	21.7	22332	22308		5

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	3.3	3.42	100		0.451	11.86	22.2

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	3.3	29	20626	1682	99.78	0.17348	0.1684	0.23824	RANDOM	72.11

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]
-1.81	-0.9		-1.81		5.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.569
r_dihedral_angle_3_deg	20.821
r_dihedral_angle_4_deg	18.425
r_long_range_B_refined	9.091
r_long_range_B_other	9.087
r_dihedral_angle_1_deg	8.149
r_scangle_other	5.977
r_mcangle_other	5.379
r_mcangle_it	5.1
r_scbond_other	3.588

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.569
r_dihedral_angle_3_deg	20.821
r_dihedral_angle_4_deg	18.425
r_long_range_B_refined	9.091
r_long_range_B_other	9.087
r_dihedral_angle_1_deg	8.149
r_scangle_other	5.977
r_mcangle_other	5.379
r_mcangle_it	5.1
r_scbond_other	3.588
r_scbond_it	3.409
r_mcbond_it	3.13
r_mcbond_other	3.128
r_angle_refined_deg	1.742
r_angle_other_deg	0.874
r_chiral_restr	0.097
r_bond_refined_d	0.012
r_gen_planes_refined	0.007
r_bond_other_d	0.002
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