Experiment: 2V7B

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1MDF	PDB ENTRY 1MDF

Crystal Properties
Matthews coefficient	Solvent content
3.82	67.5

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	287				2007-04-13	M	SINGLE WAVELENGTH

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

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	1.84	39.41	92.2	0.08	7.5	3.5		141986		2

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	1.84	1.91	84.5		0.38	2.6	3.36

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 1MDF	1.84	36.66	134825	7152	92.3	0.223	0.221	0.252	RANDOM	27.05

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]
0.37	-0.12	-0.09		0.28	-0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.467
r_dihedral_angle_4_deg	19.94
r_dihedral_angle_3_deg	13.424
r_dihedral_angle_1_deg	6.214
r_scangle_it	3.67
r_scbond_it	2.431
r_angle_refined_deg	1.534
r_mcangle_it	1.441
r_mcbond_it	0.967
r_nbtor_refined	0.303

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.467
r_dihedral_angle_4_deg	19.94
r_dihedral_angle_3_deg	13.424
r_dihedral_angle_1_deg	6.214
r_scangle_it	3.67
r_scbond_it	2.431
r_angle_refined_deg	1.534
r_mcangle_it	1.441
r_mcbond_it	0.967
r_nbtor_refined	0.303
r_symmetry_hbond_refined	0.207
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.186
r_xyhbond_nbd_refined	0.176
r_chiral_restr	0.102
r_bond_refined_d	0.018
r_gen_planes_refined	0.007
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