Experiment: 2J0G

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.47

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		2005-04-21	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	2.8	20	97.6	0.08	11.6	3.2		33923

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	2.85	15	31942	1681	100	0.196	0.193	0.248	RANDOM	40.37

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	-0.3		-0.61		0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.768
r_dihedral_angle_4_deg	20.552
r_dihedral_angle_3_deg	18.408
r_dihedral_angle_1_deg	6.202
r_scangle_it	1.58
r_angle_refined_deg	1.394
r_scbond_it	1.066
r_mcangle_it	0.998
r_mcbond_it	0.596
r_nbtor_refined	0.336

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.768
r_dihedral_angle_4_deg	20.552
r_dihedral_angle_3_deg	18.408
r_dihedral_angle_1_deg	6.202
r_scangle_it	1.58
r_angle_refined_deg	1.394
r_scbond_it	1.066
r_mcangle_it	0.998
r_mcbond_it	0.596
r_nbtor_refined	0.336
r_symmetry_vdw_refined	0.294
r_symmetry_hbond_refined	0.263
r_nbd_refined	0.252
r_xyhbond_nbd_refined	0.194
r_chiral_restr	0.098
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
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