5G4Y

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PROTEIN AT 8.5 MG/ML IN 50 MM BIS-TRIS CHLORIDE, PH 6.5, 50 MM SODIUM CHLORIDE IN EQUAL VOLUME WITH 27% PEG 4000 AND 100 MM PROLINE AT 20 C IN SITTING DROPS.

Crystal Properties
Matthews coefficient	Solvent content
3.61	66

Symmetry
Space Group	P 64

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		2015-12-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2		Australian Synchrotron	MX2

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	48.8	99.8	0.11	14.2	11.2		16085

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	2.05	97.8		0.76	2.9	10.8

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	4K08	2	64.33	15217	840	99.98	0.16196	0.1607	0.18315	RANDOM	36.557

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]
1.52	0.76		1.52		-4.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.373
r_dihedral_angle_4_deg	15.144
r_dihedral_angle_3_deg	13.442
r_dihedral_angle_1_deg	6.412
r_mcangle_it	4.443
r_scbond_it	4.12
r_mcbond_other	3.402
r_mcbond_it	3.4
r_angle_refined_deg	1.857
r_angle_other_deg	1.043

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.373
r_dihedral_angle_4_deg	15.144
r_dihedral_angle_3_deg	13.442
r_dihedral_angle_1_deg	6.412
r_mcangle_it	4.443
r_scbond_it	4.12
r_mcbond_other	3.402
r_mcbond_it	3.4
r_angle_refined_deg	1.857
r_angle_other_deg	1.043
r_chiral_restr	0.119
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	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