6N9A

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	2 uL sample solution containing 3.1 mg/mL protein, 50 mM Tris (pH 7.5), 50 mM NaCl, 1 mM ATP and 0.1 mM MgCl2 with 2 uL reservoir solution containing 8% polyethylene glycol (PEG) 400, 100 mM KCl, 50 mM MES (pH 6.0) and 0.8 mM MgCl2

Crystal Properties
Matthews coefficient	Solvent content
3.38	63.64

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	80	CCD	MARMOSAIC 325 mm CCD		2016-12-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL14-1	1.19499	SSRL	BL14-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	2.5	107.43	98.8	0.122	0.13	0.042	6.1	9		36821

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.54	84.2		1.886	2.297	1.281	0.182		2.6

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	2A6A	2.5	42.94	31308	1787	89.12	0.12681	0.12185	0.21438	RANDOM	76.982

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]
-1.66	-0.83		-1.66		5.38

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	47.744
r_sphericity_bonded	43.476
r_dihedral_angle_2_deg	33.739
r_dihedral_angle_3_deg	17.962
r_long_range_B_refined	17.051
r_long_range_B_other	17.047
r_dihedral_angle_4_deg	16.691
r_scangle_other	16.523
r_mcangle_it	13.933
r_mcangle_other	13.932

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	47.744
r_sphericity_bonded	43.476
r_dihedral_angle_2_deg	33.739
r_dihedral_angle_3_deg	17.962
r_long_range_B_refined	17.051
r_long_range_B_other	17.047
r_dihedral_angle_4_deg	16.691
r_scangle_other	16.523
r_mcangle_it	13.933
r_mcangle_other	13.932
r_scbond_it	13.315
r_scbond_other	13.305
r_mcbond_other	10.643
r_mcbond_it	10.64
r_dihedral_angle_1_deg	6.934
r_rigid_bond_restr	2.686
r_angle_refined_deg	0.783
r_angle_other_deg	0.77
r_chiral_restr	0.04
r_bond_refined_d	0.003
r_gen_planes_refined	0.001
r_bond_other_d
r_gen_planes_other
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