Experiment: 4J39

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	291	1.3 mM ammonium sulfate, 0.1 M MES, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.44

Symmetry
Space Group	H 3 2

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		2011-11-22	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	0.9724	ESRF	ID23-1

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	1.7	20	99.1	0.075	13.3	4.8		25529

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	1.7	15	24226	1255	98.59	0.18175	0.18048	0.20695	RANDOM	36.088

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]
2.77	1.39		2.77		-4.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.427
r_dihedral_angle_3_deg	14.347
r_dihedral_angle_4_deg	13.373
r_dihedral_angle_1_deg	5.963
r_scangle_it	4.543
r_scbond_it	3.261
r_mcangle_it	3.003
r_angle_other_deg	2.595
r_angle_refined_deg	2.479
r_mcbond_it	1.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.427
r_dihedral_angle_3_deg	14.347
r_dihedral_angle_4_deg	13.373
r_dihedral_angle_1_deg	5.963
r_scangle_it	4.543
r_scbond_it	3.261
r_mcangle_it	3.003
r_angle_other_deg	2.595
r_angle_refined_deg	2.479
r_mcbond_it	1.81
r_mcbond_other	0.535
r_symmetry_vdw_other	0.389
r_chiral_restr	0.218
r_symmetry_hbond_refined	0.189
r_xyhbond_nbd_refined	0.188
r_symmetry_vdw_refined	0.149
r_bond_refined_d	0.028
r_gen_planes_refined	0.012
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_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded