5H3E

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4L04

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	0.1 M ammonium formate, 24%(w/v) PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.83

Symmetry
Space Group	P 32

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	95	CCD	ADSC QUANTUM 270		2014-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE AR-NE3A	1.0	Photon Factory	AR-NE3A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.21	45.3	94.5	16	4.7		37204

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.21	2.34	71.7		3	2.2

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	4L04	2.21	19.32	36284	1874	97	0.211	0.209	0.243	RANDOM	32.26

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]
0.01			0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.696
r_dihedral_angle_4_deg	15.775
r_dihedral_angle_3_deg	14.622
r_dihedral_angle_1_deg	5.977
r_long_range_B_refined	2.503
r_long_range_B_other	2.497
r_mcangle_it	1.128
r_mcangle_other	1.128
r_angle_refined_deg	1.08
r_scangle_other	0.942

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.696
r_dihedral_angle_4_deg	15.775
r_dihedral_angle_3_deg	14.622
r_dihedral_angle_1_deg	5.977
r_long_range_B_refined	2.503
r_long_range_B_other	2.497
r_mcangle_it	1.128
r_mcangle_other	1.128
r_angle_refined_deg	1.08
r_scangle_other	0.942
r_angle_other_deg	0.847
r_mcbond_it	0.641
r_mcbond_other	0.641
r_scbond_it	0.53
r_scbond_other	0.53
r_chiral_restr	0.061
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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