Experiment: 5APQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				95 MM TRI-SODIUM CITRATE PH 5.6, 19 %(V/V) ISOPROPANOL, 19 %(W/V) PEG 4000, 5 %(V/V) GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
2.3	47

Symmetry
Space Group	C 1 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	CCD	MARRESEARCH		2009-11-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	2.1	30	97.3	0.05	15.5	3.71		12389		-3

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	2.1	2.23	96.2		0.62	2.28	3.71

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 2WPQ	2.1	30.04	11754	634	97.17	0.20996	0.20773	0.25143	RANDOM	56.214

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]
32.37		-0.34	8.56		-40.94

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.707
r_dihedral_angle_3_deg	16.944
r_scbond_it	10.296
r_dihedral_angle_4_deg	9.933
r_mcangle_it	7.07
r_mcbond_it	5.509
r_mcbond_other	5.5
r_dihedral_angle_1_deg	4.415
r_angle_refined_deg	0.809
r_angle_other_deg	0.673

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.707
r_dihedral_angle_3_deg	16.944
r_scbond_it	10.296
r_dihedral_angle_4_deg	9.933
r_mcangle_it	7.07
r_mcbond_it	5.509
r_mcbond_other	5.5
r_dihedral_angle_1_deg	4.415
r_angle_refined_deg	0.809
r_angle_other_deg	0.673
r_chiral_restr	0.043
r_bond_refined_d	0.005
r_gen_planes_refined	0.002
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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded