Experiment: 5FUY

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		0.15 M DL-MALIC ACID PH 7.0, 20% (W/V) PEG 3350, 1 MM TMP, 1 MM APPNHP, 3 MM MGCL2, PLUS SEEDING

Crystal Properties
Matthews coefficient	Solvent content
2.57	52

Symmetry
Space Group	C 2 2 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 PIXEL			M	SINGLE WAVELENGTH

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

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	2.8	65.02	95.9	0.1	8.5	5.6		31168		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	2.8	2.95	98.7		0.37	2.7	4.4

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 5FUV	2.8	152.22	29477	1570	95.66	0.21019	0.20847	0.24344	RANDOM	65.494

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]
7.04			-4.64		-2.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.503
r_dihedral_angle_4_deg	15.22
r_dihedral_angle_3_deg	13.006
r_mcangle_it	7.73
r_dihedral_angle_1_deg	5.629
r_scbond_it	5.497
r_mcbond_it	5.113
r_mcbond_other	5.113
r_angle_other_deg	1.604
r_angle_refined_deg	1.595

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.503
r_dihedral_angle_4_deg	15.22
r_dihedral_angle_3_deg	13.006
r_mcangle_it	7.73
r_dihedral_angle_1_deg	5.629
r_scbond_it	5.497
r_mcbond_it	5.113
r_mcbond_other	5.113
r_angle_other_deg	1.604
r_angle_refined_deg	1.595
r_chiral_restr	0.075
r_bond_refined_d	0.012
r_bond_other_d	0.01
r_gen_planes_refined	0.008
r_gen_planes_other	0.007
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