Experiment: 6GOC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	20 mM 1,6-hexanediol; 20 mM 1,2-propanediol; 20 mM 1,4-butanediol; 20 mM 1-butanol; 20 mM 2-propanol; 20 mM 1,3-propanediol; 100 mM Imidazol/MES pH 6.5; 20 % ethylene glycol; 10 % PEG 8000K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.38

Symmetry
Space Group	C 2 2 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 PILATUS3 6M		2016-09-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.97889	Diamond	I24

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	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	1.9	66.1	100	0.998	10.6	11.7		50611

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.94	100		0.636	2.2	9.6

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.9	66.01	50568	2524	99.929	0.203	0.2009	0.2434	RANDOM	33.183

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]
2.741			-3.75		1.008

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.857
r_dihedral_angle_4_deg	19.947
r_dihedral_angle_3_deg	14.536
r_dihedral_angle_1_deg	7.115
r_lrange_it	6.267
r_lrange_other	6.241
r_scangle_other	5.43
r_scangle_it	5.426
r_mcangle_it	3.829
r_mcangle_other	3.828

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.857
r_dihedral_angle_4_deg	19.947
r_dihedral_angle_3_deg	14.536
r_dihedral_angle_1_deg	7.115
r_lrange_it	6.267
r_lrange_other	6.241
r_scangle_other	5.43
r_scangle_it	5.426
r_mcangle_it	3.829
r_mcangle_other	3.828
r_scbond_it	3.798
r_scbond_other	3.785
r_mcbond_it	2.949
r_mcbond_other	2.945
r_angle_refined_deg	1.835
r_angle_other_deg	1.472
r_metal_ion_refined	0.327
r_nbd_refined	0.212
r_nbd_other	0.187
r_symmetry_nbd_other	0.184
r_nbtor_refined	0.177
r_xyhbond_nbd_refined	0.166
r_symmetry_xyhbond_nbd_refined	0.092
r_symmetry_nbtor_other	0.083
r_chiral_restr	0.082
r_symmetry_nbd_refined	0.066
r_symmetry_xyhbond_nbd_other	0.065
r_bond_refined_d	0.012
r_gen_planes_refined	0.011
r_gen_planes_other	0.003
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3473
Nucleic Acid Atoms
Solvent Atoms	279
Heterogen Atoms	1