Experiment: 5OLQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1RU4

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	20 mM sodium/potassium phosphate 20% (w/v) PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
1.94	36.72

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		2014-07-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	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	1.48	39.65	99.9	0.999	13.4	7		221195

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.48	1.51	99.9		0.736	2.6

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	1RU4	1.48	39.65	210226	10869	99.88	0.12883	0.12676	0.1689	RANDOM	16.158

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]
-0.15			0.48		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.521
r_sphericity_free	22.376
r_dihedral_angle_3_deg	11.414
r_dihedral_angle_4_deg	10.379
r_sphericity_bonded	7.368
r_dihedral_angle_1_deg	7.121
r_long_range_B_refined	3.093
r_long_range_B_other	2.828
r_scangle_other	2.454
r_scbond_it	2.103

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.521
r_sphericity_free	22.376
r_dihedral_angle_3_deg	11.414
r_dihedral_angle_4_deg	10.379
r_sphericity_bonded	7.368
r_dihedral_angle_1_deg	7.121
r_long_range_B_refined	3.093
r_long_range_B_other	2.828
r_scangle_other	2.454
r_scbond_it	2.103
r_scbond_other	2.091
r_rigid_bond_restr	1.851
r_mcangle_it	1.834
r_mcangle_other	1.834
r_angle_refined_deg	1.54
r_mcbond_it	1.449
r_mcbond_other	1.448
r_angle_other_deg	0.986
r_chiral_restr	0.098
r_bond_refined_d	0.012
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9800
Nucleic Acid Atoms
Solvent Atoms	1519
Heterogen Atoms	18