Experiment: 4A3Z

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.14

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	CCD	ADSC CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X8C		NSLS	X8C

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	1.55	20	99.9	0.11	18.9	16.3		23846		2

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	1.55	1.64	99.8		0.4	7.6	16.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	NONE	1.55	20	22556	1220	99.83	0.13006	0.12781	0.17333	RANDOM	9.582

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]
0.09			0.09		-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.424
r_dihedral_angle_3_deg	13.436
r_dihedral_angle_4_deg	13.301
r_dihedral_angle_1_deg	7.131
r_scangle_it	6.595
r_scbond_it	4.52
r_mcangle_it	2.84
r_mcbond_it	1.876
r_rigid_bond_restr	1.759
r_angle_refined_deg	1.649

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.424
r_dihedral_angle_3_deg	13.436
r_dihedral_angle_4_deg	13.301
r_dihedral_angle_1_deg	7.131
r_scangle_it	6.595
r_scbond_it	4.52
r_mcangle_it	2.84
r_mcbond_it	1.876
r_rigid_bond_restr	1.759
r_angle_refined_deg	1.649
r_angle_other_deg	0.948
r_mcbond_other	0.638
r_chiral_restr	0.111
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
r_bond_other_d	0.001
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded