Experiment: 4DVQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5	298	6% PEG 4000, 0.1M Tris, pH 8.5, 0.2M Lithium sulfate, vapor diffusion, hanging drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.2

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
XDSdataset	1	100
1	1	x-ray		CCD	RAYONIX MX-300		2012-01-26	M	SINGLE WAVELENGTH

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	2.49	48.55	99.21	0.083	12.7435	4.24		245749

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	2.49	2.62	95.08		0.94		4

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	2.49	48.07	245706	12220	99.2	0.207	0.204	0.263	45.95

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]
0.336		0.579	0.565		-0.464

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.081
r_dihedral_angle_3_deg	17.844
r_dihedral_angle_4_deg	16.48
r_dihedral_angle_1_deg	5.899
r_scangle_it	3.784
r_scbond_it	2.295
r_mcangle_it	1.452
r_angle_refined_deg	1.319
r_angle_other_deg	0.886
r_mcbond_it	0.739

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.081
r_dihedral_angle_3_deg	17.844
r_dihedral_angle_4_deg	16.48
r_dihedral_angle_1_deg	5.899
r_scangle_it	3.784
r_scbond_it	2.295
r_mcangle_it	1.452
r_angle_refined_deg	1.319
r_angle_other_deg	0.886
r_mcbond_it	0.739
r_chiral_restr	0.071
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded