Experiment: 3HV0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6	293	0.25 M MgCl2, 0.1 M Bis/Tris pH 6.0, 28% PEG 3350, 10mM ATP, 1mM TCEP, 2mM L-tryptophan, vapor diffusion, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.34

Symmetry
Space Group	P 1 21 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	RIGAKU SATURN 944		2008-10-15		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.54

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	2.42	43.07	95.5	0.096	9.7	4.4		25491

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	PED ENTRY 3FOC	2.42	40	24211	1277	94.95	0.22923	0.22693	0.27286	RANDOM	21.374

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]
-3.02		1.38	-1.27		4.87

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.539
r_dihedral_angle_4_deg	23.271
r_dihedral_angle_3_deg	18.115
r_dihedral_angle_1_deg	6.015
r_scangle_it	1.699
r_angle_refined_deg	1.198
r_scbond_it	1.065
r_angle_other_deg	0.899
r_mcangle_it	0.598
r_mcbond_it	0.317

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.539
r_dihedral_angle_4_deg	23.271
r_dihedral_angle_3_deg	18.115
r_dihedral_angle_1_deg	6.015
r_scangle_it	1.699
r_angle_refined_deg	1.198
r_scbond_it	1.065
r_angle_other_deg	0.899
r_mcangle_it	0.598
r_mcbond_it	0.317
r_mcbond_other	0.074
r_chiral_restr	0.069
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_gen_planes_other	0.002
r_bond_other_d	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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded