4ZQH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		291	0.1 M CHES pH 9.5, 23% (w/v) PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.14

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	100	CCD	ADSC QUANTUM 315r		2012-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9795	Diamond	I03

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	2.4	130.5	100	11.2	13.6		37310

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	2.4	65.24	35316	1856	100	0.20405	0.20192	0.24297	RANDOM	59.132

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]
1.43	0.71		1.43		-4.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.877
r_dihedral_angle_4_deg	16.805
r_dihedral_angle_3_deg	15.418
r_long_range_B_refined	5.949
r_long_range_B_other	5.942
r_dihedral_angle_1_deg	5.712
r_scangle_other	3.999
r_mcangle_it	3.411
r_mcangle_other	3.411
r_scbond_it	2.637

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.877
r_dihedral_angle_4_deg	16.805
r_dihedral_angle_3_deg	15.418
r_long_range_B_refined	5.949
r_long_range_B_other	5.942
r_dihedral_angle_1_deg	5.712
r_scangle_other	3.999
r_mcangle_it	3.411
r_mcangle_other	3.411
r_scbond_it	2.637
r_scbond_other	2.637
r_mcbond_it	2.286
r_mcbond_other	2.284
r_angle_refined_deg	1.423
r_angle_other_deg	0.826
r_chiral_restr	0.071
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded