Experiment: 3HJ1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8	291	0.2M lithium acetate, 25% PEG 3350, 0.5mM UTP, pH 8.0, vapor diffusion, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2	44.42

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	MARMOSAIC 325 mm CCD		2009-02-14		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1		SSRL	BL11-1

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	1.95	50	96.4	0.127	12.528	3.5		54366

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	1.95	2.02	83.5		0.49		2.9

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	1.95	31.05	54332	2782	96.2	0.206	0.204	0.246	RANDOM	18.25

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]
1.93		3.39	-2.18		2.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.607
r_dihedral_angle_4_deg	17.72
r_dihedral_angle_3_deg	16.707
r_dihedral_angle_1_deg	5.334
r_scangle_it	3.951
r_scbond_it	2.313
r_angle_refined_deg	1.401
r_mcangle_it	1.222
r_mcbond_it	0.614
r_chiral_restr	0.092

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.607
r_dihedral_angle_4_deg	17.72
r_dihedral_angle_3_deg	16.707
r_dihedral_angle_1_deg	5.334
r_scangle_it	3.951
r_scbond_it	2.313
r_angle_refined_deg	1.401
r_mcangle_it	1.222
r_mcbond_it	0.614
r_chiral_restr	0.092
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded