Experiment: 4AXU

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.86	56.95

Symmetry
Space Group	P 41 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 ID23-1		ESRF	ID23-1

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	1.38	46.94	86	0.01		10.2		46432		5.5

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	OTHER	THROUGHOUT	NONE	1.38	45.94	43988	2345	85.98	0.15015	0.14811	0.1892	RANDOM	13.245

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]
-0.01			-0.01		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.11
r_dihedral_angle_4_deg	13.236
r_dihedral_angle_3_deg	11.801
r_sphericity_bonded	11.751
r_rigid_bond_restr	7.751
r_dihedral_angle_1_deg	6.855
r_angle_refined_deg	1.945
r_angle_other_deg	1.359
r_chiral_restr	0.126
r_bond_refined_d	0.023

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.11
r_dihedral_angle_4_deg	13.236
r_dihedral_angle_3_deg	11.801
r_sphericity_bonded	11.751
r_rigid_bond_restr	7.751
r_dihedral_angle_1_deg	6.855
r_angle_refined_deg	1.945
r_angle_other_deg	1.359
r_chiral_restr	0.126
r_bond_refined_d	0.023
r_gen_planes_refined	0.012
r_gen_planes_other	0.006
r_bond_other_d	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_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