Experiment: 2VOJ

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
3.14	60.55

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	298	IMAGE PLATE	MARRESEARCH	VARIMAX OPTICS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007

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	2.6	41.92	98	0.07	30.3	7		46674		1

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	2.6	2.69	99.2		0.24	7.9	5.9

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	2.6	377.96	44315	2358	97.86	0.18886	0.18665	0.22998	RANDOM	30.095

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]
0.02			0.02		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.612
r_dihedral_angle_3_deg	20.9
r_dihedral_angle_4_deg	18.464
r_dihedral_angle_1_deg	7.116
r_scangle_it	3.247
r_scbond_it	1.963
r_angle_refined_deg	1.835
r_mcangle_it	1.246
r_mcbond_it	0.724
r_nbtor_refined	0.315

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.612
r_dihedral_angle_3_deg	20.9
r_dihedral_angle_4_deg	18.464
r_dihedral_angle_1_deg	7.116
r_scangle_it	3.247
r_scbond_it	1.963
r_angle_refined_deg	1.835
r_mcangle_it	1.246
r_mcbond_it	0.724
r_nbtor_refined	0.315
r_symmetry_hbond_refined	0.252
r_nbd_refined	0.242
r_symmetry_vdw_refined	0.202
r_xyhbond_nbd_refined	0.154
r_chiral_restr	0.129
r_bond_refined_d	0.015
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