Experiment: 2WJR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	295	0.1M HEPES PH 7.5, 52% PEG400, VAPOR DIFFUSION, 295K

Crystal Properties
Matthews coefficient	Solvent content
2.7	54

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH	MIRRORS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA		SLS	X06SA

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	1.8	45	99.9	0.09	12.5	3.3		24521		2

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	1.8	1.9	99.9		0.32	2.3	2.4

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	1.8	50	23265	1254	99.88	0.19527	0.19354	0.22963	RANDOM	22.613

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]
1.75	0.88		1.75		-2.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.801
r_dihedral_angle_4_deg	19.663
r_dihedral_angle_3_deg	12.398
r_dihedral_angle_1_deg	6.206
r_scangle_it	3.037
r_scbond_it	1.929
r_mcangle_it	1.345
r_angle_refined_deg	1.315
r_angle_other_deg	0.88
r_mcbond_it	0.726

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.801
r_dihedral_angle_4_deg	19.663
r_dihedral_angle_3_deg	12.398
r_dihedral_angle_1_deg	6.206
r_scangle_it	3.037
r_scbond_it	1.929
r_mcangle_it	1.345
r_angle_refined_deg	1.315
r_angle_other_deg	0.88
r_mcbond_it	0.726
r_mcbond_other	0.166
r_chiral_restr	0.078
r_bond_refined_d	0.011
r_bond_other_d	0.006
r_gen_planes_refined	0.005
r_gen_planes_other	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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded