Experiment: 5USH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	295	20% PEG 3350, 200 mM sodium malonate

Crystal Properties
Matthews coefficient	Solvent content
2.61	52.82

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2014-03-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.98	SSRL	BL11-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	2.23	38.76	99.6	0.081	0.035	15.7	6.2		75859

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.23	2.35	97.5		0.846	0.405	1.9	4.9

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	4E9O, 4FQQ	2.3	38.51	66196	3518	99.89	0.22015	0.21817	0.25699	RANDOM	52.615

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]
-0.85			-0.8		1.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.728
r_dihedral_angle_4_deg	18.802
r_dihedral_angle_3_deg	14.574
r_dihedral_angle_1_deg	6.611
r_long_range_B_refined	2.044
r_long_range_B_other	2.026
r_angle_refined_deg	1.233
r_mcangle_it	0.911
r_mcangle_other	0.911
r_angle_other_deg	0.878

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.728
r_dihedral_angle_4_deg	18.802
r_dihedral_angle_3_deg	14.574
r_dihedral_angle_1_deg	6.611
r_long_range_B_refined	2.044
r_long_range_B_other	2.026
r_angle_refined_deg	1.233
r_mcangle_it	0.911
r_mcangle_other	0.911
r_angle_other_deg	0.878
r_scangle_other	0.756
r_mcbond_it	0.515
r_mcbond_other	0.515
r_scbond_it	0.433
r_scbond_other	0.433
r_chiral_restr	0.07
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	10028
Nucleic Acid Atoms
Solvent Atoms	174
Heterogen Atoms