6GK0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293	30% glycerol, 100 mM sodium acetate pH 4.8, 1.8 M Ammoniumsulphate, 40 mM DDAO, 6.4 mM C11DAO, 2 mM L-DHO, 1 mM Tenovin

Crystal Properties
Matthews coefficient	Solvent content
3.64	66.25

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 225 mm CCD		2015-11-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-3	1.000	MAX II	I911-3

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	1.85	20	99.8	5.4	4.5		50141

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	1.85	1.89

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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		THROUGHOUT	1.85	19.81	47568	2540	99.66	0.16927	0.16801	0.19301	RANDOM	29.791

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]
0.41	0.21		0.41		-1.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.733
r_dihedral_angle_4_deg	18.525
r_dihedral_angle_3_deg	14.996
r_long_range_B_refined	7.677
r_long_range_B_other	7.676
r_dihedral_angle_1_deg	6.816
r_scangle_other	4.447
r_scbond_it	2.806
r_scbond_other	2.805
r_mcangle_it	2.471

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.733
r_dihedral_angle_4_deg	18.525
r_dihedral_angle_3_deg	14.996
r_long_range_B_refined	7.677
r_long_range_B_other	7.676
r_dihedral_angle_1_deg	6.816
r_scangle_other	4.447
r_scbond_it	2.806
r_scbond_other	2.805
r_mcangle_it	2.471
r_mcangle_other	2.458
r_angle_refined_deg	2.015
r_mcbond_it	1.559
r_mcbond_other	1.519
r_angle_other_deg	1.083
r_chiral_restr	0.11
r_bond_refined_d	0.019
r_gen_planes_refined	0.012
r_gen_planes_other	0.006
r_bond_other_d	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