2V7W

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		0.1M CITRATE-PHOSPHATE BUFFER PH4.6, 20%PEG1000, 0.2M LI2SO4

Crystal Properties
Matthews coefficient	Solvent content
2.3	47

Symmetry
Space Group	C 2 2 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	ADSC CCD	TOROIDAL MIRROR	2006-05-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.9	53.4	99	0.08	15.7	6.7		67279		4

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	1.9	2	96.5		0.39	4	5.7

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 1RQP	1.9	53.38	67279	3535	98.9	0.189	0.187	0.19	0.221	0.22	RANDOM	26.54

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]
0.82			-0.61		-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.371
r_dihedral_angle_4_deg	16.187
r_dihedral_angle_3_deg	13.444
r_dihedral_angle_1_deg	6.761
r_scangle_it	2.926
r_scbond_it	1.857
r_angle_refined_deg	1.391
r_mcangle_it	1.276
r_mcbond_it	0.819
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.371
r_dihedral_angle_4_deg	16.187
r_dihedral_angle_3_deg	13.444
r_dihedral_angle_1_deg	6.761
r_scangle_it	2.926
r_scbond_it	1.857
r_angle_refined_deg	1.391
r_mcangle_it	1.276
r_mcbond_it	0.819
r_nbtor_refined	0.309
r_symmetry_vdw_refined	0.242
r_symmetry_hbond_refined	0.216
r_nbd_refined	0.195
r_xyhbond_nbd_refined	0.129
r_chiral_restr	0.089
r_bond_refined_d	0.013
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