3DWQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	16% PEG 3350, 100mM sodium cacodylate, pH 6.2, 200mM ammonium fluoride, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.18	61.34

Symmetry
Space Group	P 65

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

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	84.22					45181

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	2.1	29.67	40527	2177	83.79	0.21338	0.21079	0.2615	RANDOM	23.623

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]
-1.04	-0.52		-1.04		1.56

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.821
r_dihedral_angle_3_deg	13.501
r_dihedral_angle_4_deg	7.757
r_dihedral_angle_1_deg	5.97
r_angle_refined_deg	1.538
r_scangle_it	1.015
r_scbond_it	0.589
r_mcangle_it	0.535
r_mcbond_it	0.304
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.821
r_dihedral_angle_3_deg	13.501
r_dihedral_angle_4_deg	7.757
r_dihedral_angle_1_deg	5.97
r_angle_refined_deg	1.538
r_scangle_it	1.015
r_scbond_it	0.589
r_mcangle_it	0.535
r_mcbond_it	0.304
r_nbtor_refined	0.301
r_chiral_restr	0.217
r_symmetry_vdw_refined	0.185
r_nbd_refined	0.178
r_xyhbond_nbd_refined	0.112
r_symmetry_hbond_refined	0.061
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded