Experiment: 2J0Y

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.52	50.8

Symmetry
Space Group	P 32

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 CCD		2006-03-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	2.35	19.95	98.1	0.09	12	4.6		58888

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	OTHER	THROUGHOUT	2.35	19.95	56804	2990	100	0.198	0.196	0.242	RANDOM	45.98

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]
1.06	0.53		1.06		-1.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.979
r_dihedral_angle_4_deg	21.227
r_dihedral_angle_3_deg	16.904
r_dihedral_angle_1_deg	5.943
r_scangle_it	1.74
r_angle_refined_deg	1.303
r_scbond_it	1.231
r_mcangle_it	1.058
r_mcbond_it	0.679
r_symmetry_hbond_refined	0.334

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.979
r_dihedral_angle_4_deg	21.227
r_dihedral_angle_3_deg	16.904
r_dihedral_angle_1_deg	5.943
r_scangle_it	1.74
r_angle_refined_deg	1.303
r_scbond_it	1.231
r_mcangle_it	1.058
r_mcbond_it	0.679
r_symmetry_hbond_refined	0.334
r_nbtor_refined	0.328
r_symmetry_vdw_refined	0.255
r_nbd_refined	0.237
r_xyhbond_nbd_refined	0.211
r_chiral_restr	0.091
r_bond_refined_d	0.011
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded