4C7W | pdb_00004c7w

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4C7L	PDB ENTRY 4C7L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		3.6		0.2 M KH2PO4, 0.2 M SODIUM MALONATE, 15% (W/V) PEG3350 AND 5% (W/V) GLYCEROL, pH 3.6

Crystal Properties
Matthews coefficient	Solvent content
3.2	61

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	MIRRORS	2007-03-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	2.5	54.5	100	0.12	12.7	7.4		46670		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	2.5	2.64	100		0.9	2.1	7.4

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4C7L	2.5	83.92	44251	2356	99.97	0.21546	0.21371	0.21	0.24877	0.24	RANDOM	45.024

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]
0.65			-0.78		0.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.648
r_dihedral_angle_4_deg	19.38
r_dihedral_angle_3_deg	14.82
r_dihedral_angle_1_deg	6.319
r_scangle_it	3.201
r_scbond_it	1.771
r_angle_refined_deg	1.229
r_mcangle_it	0.969
r_angle_other_deg	0.864
r_mcbond_it	0.501

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.648
r_dihedral_angle_4_deg	19.38
r_dihedral_angle_3_deg	14.82
r_dihedral_angle_1_deg	6.319
r_scangle_it	3.201
r_scbond_it	1.771
r_angle_refined_deg	1.229
r_mcangle_it	0.969
r_angle_other_deg	0.864
r_mcbond_it	0.501
r_chiral_restr	0.101
r_mcbond_other	0.076
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_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