5FU2

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				200 MM CACL2 100 MM NA ACETATE PH 5.0 20% W/V PEG 6000

Crystal Properties
Matthews coefficient	Solvent content
1.92	36

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		2015-07-31	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	1.4	47.27	100	0.06	17.4	7.1		36544		1.5

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	1.4	1.42	100		0.98	1.9	7.2

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 5AOT	1.4	41.98	34616	1866	99.94	0.16019	0.15799	0.19976	RANDOM	17.573

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]
-1.1			0.37		0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.12
r_sphericity_free	31.305
r_sphericity_bonded	11.54
r_dihedral_angle_3_deg	11.328
r_dihedral_angle_1_deg	7.169
r_dihedral_angle_4_deg	3.868
r_rigid_bond_restr	2.535
r_scbond_it	2.506
r_mcangle_it	2.13
r_mcbond_it	1.719

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.12
r_sphericity_free	31.305
r_sphericity_bonded	11.54
r_dihedral_angle_3_deg	11.328
r_dihedral_angle_1_deg	7.169
r_dihedral_angle_4_deg	3.868
r_rigid_bond_restr	2.535
r_scbond_it	2.506
r_mcangle_it	2.13
r_mcbond_it	1.719
r_mcbond_other	1.698
r_angle_refined_deg	1.636
r_angle_other_deg	0.984
r_chiral_restr	0.202
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other