Experiment: 2OIU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	298	1.8M lithium sulfate, 10mM magnesium sulfate, 50mM sodium cacodylate (pH 6.0), 100mM sodium chloride, 60mM magnesium chloride, 30mM tris (pH 7.6), VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.43	64.12

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	ADSC QUANTUM 315		2006-06-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.9840	SSRL	BL9-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.6	100	99.5	0.044	0.056	20.2	4.1	19071	19071

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.74	99.9		0.467	0.615	2.5	4.1	2767

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	2.6	31.34	17100	1949	99.42	0.2065	0.20291	0.23776	RANDOM	75.023

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]
-0.64		0.22	0.5		0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.976
r_scangle_it	1.898
r_scbond_it	1.12
r_nbtor_refined	0.285
r_nbd_refined	0.199
r_symmetry_vdw_refined	0.155
r_xyhbond_nbd_refined	0.149
r_symmetry_hbond_refined	0.144
r_chiral_restr	0.085
r_bond_refined_d	0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	1.976
r_scangle_it	1.898
r_scbond_it	1.12
r_nbtor_refined	0.285
r_nbd_refined	0.199
r_symmetry_vdw_refined	0.155
r_xyhbond_nbd_refined	0.149
r_symmetry_hbond_refined	0.144
r_chiral_restr	0.085
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_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_it
r_mcbond_other
r_mcangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded