Experiment: 2VQ6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2ACE	PDB ENTRY 2ACE

Crystal Properties
Matthews coefficient	Solvent content
4.2	70

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU IMAGE PLATE		1991-08-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	15.66	97.5	0.15		4.4		26435

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.71	2.78

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2ACE	2.71	15.66	25095	1340	100	0.174	0.171	0.234	RANDOM	26.12

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]
0.16	0.08		0.16		-0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.268
r_dihedral_angle_3_deg	23.475
r_dihedral_angle_4_deg	17.85
r_dihedral_angle_1_deg	8.713
r_scangle_it	5.6
r_scbond_it	3.417
r_angle_refined_deg	2.651
r_mcangle_it	2.314
r_mcbond_it	1.256
r_nbtor_refined	0.348

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.268
r_dihedral_angle_3_deg	23.475
r_dihedral_angle_4_deg	17.85
r_dihedral_angle_1_deg	8.713
r_scangle_it	5.6
r_scbond_it	3.417
r_angle_refined_deg	2.651
r_mcangle_it	2.314
r_mcbond_it	1.256
r_nbtor_refined	0.348
r_symmetry_hbond_refined	0.314
r_symmetry_vdw_refined	0.288
r_nbd_refined	0.269
r_xyhbond_nbd_refined	0.183
r_chiral_restr	0.166
r_bond_refined_d	0.03
r_gen_planes_refined	0.01
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