Experiment: 5FUK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5FUJ	PDB ENTRY 5FUJ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				PROTEIN WAS CRYSTALLIZED IN 18% PEG 4000, 15% GLYCEROL.

Crystal Properties
Matthews coefficient	Solvent content
2.17	43

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	CCD	ADSC CCD		2013-06-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.55	50	98.5	0.04	16.67	3.3		79844		-3

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	1.55	1.65	92.6		0.37	2.1	2

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	PDB ENTRY 5FUJ	1.55	32.36	75966	3999	98.28	0.15628	0.15485	0.18297	RANDOM	23.484

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]
2.02			-1.25		-0.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.19
r_dihedral_angle_4_deg	16.838
r_dihedral_angle_3_deg	12.674
r_dihedral_angle_1_deg	6.38
r_scbond_it	3.062
r_mcangle_it	2.81
r_angle_refined_deg	2.061
r_mcbond_it	1.961
r_mcbond_other	1.961
r_angle_other_deg	0.968

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.19
r_dihedral_angle_4_deg	16.838
r_dihedral_angle_3_deg	12.674
r_dihedral_angle_1_deg	6.38
r_scbond_it	3.062
r_mcangle_it	2.81
r_angle_refined_deg	2.061
r_mcbond_it	1.961
r_mcbond_other	1.961
r_angle_other_deg	0.968
r_chiral_restr	0.131
r_bond_refined_d	0.021
r_gen_planes_refined	0.014
r_gen_planes_other	0.014
r_bond_other_d	0.002
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_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded