Experiment: 4B0D

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.26

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	100	CCD	ADSC QUANTUM 315r			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	1.1	39	100	0.09	17.81	13.4		48335		2.9

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	1.1	1.16	99.9		0.59	2.9	8.8

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.1	34.12	45811	2441	99.93	0.18654	0.18545	0.20768	RANDOM	17.206

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]
-0.06			-0.06		0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.7
r_dihedral_angle_4_deg	21.126
r_dihedral_angle_3_deg	14.918
r_sphericity_bonded	11.868
r_rigid_bond_restr	9.467
r_dihedral_angle_1_deg	6.258
r_angle_refined_deg	2.342
r_angle_other_deg	1.731
r_chiral_restr	0.238
r_bond_refined_d	0.026

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.7
r_dihedral_angle_4_deg	21.126
r_dihedral_angle_3_deg	14.918
r_sphericity_bonded	11.868
r_rigid_bond_restr	9.467
r_dihedral_angle_1_deg	6.258
r_angle_refined_deg	2.342
r_angle_other_deg	1.731
r_chiral_restr	0.238
r_bond_refined_d	0.026
r_gen_planes_refined	0.012
r_gen_planes_other	0.004
r_bond_other_d	0.003
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free