Experiment: 2W47

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				1.6M SODIUM CITRATE

Crystal Properties
Matthews coefficient	Solvent content
2.06	54.5

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	RIGAKU IMAGE PLATE	MIRRORS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007

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	1.4	74.54	99.7	0.08	24.1	13		31544		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	1.4	1.43	98.3		0.64	3.7	12.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.4	74.54	31544	1680	99.7	0.188	0.188	0.201	RANDOM	14.96

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]
0.32	0.16		0.32		-0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.221
r_dihedral_angle_3_deg	9.61
r_dihedral_angle_4_deg	9.598
r_dihedral_angle_1_deg	6.311
r_scangle_it	2.395
r_scbond_it	1.68
r_angle_refined_deg	1.19
r_mcangle_it	1.002
r_mcbond_it	0.632
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.221
r_dihedral_angle_3_deg	9.61
r_dihedral_angle_4_deg	9.598
r_dihedral_angle_1_deg	6.311
r_scangle_it	2.395
r_scbond_it	1.68
r_angle_refined_deg	1.19
r_mcangle_it	1.002
r_mcbond_it	0.632
r_nbtor_refined	0.312
r_nbd_refined	0.182
r_symmetry_vdw_refined	0.178
r_xyhbond_nbd_refined	0.132
r_chiral_restr	0.076
r_symmetry_hbond_refined	0.064
r_bond_refined_d	0.007
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