5XG9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2M Ammonium sulphate, 30% PEG 8000

Crystal Properties
Matthews coefficient	Solvent content
2.57	56.87

Symmetry
Space Group	C 1 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	MARRESEARCH		2015-11-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.97	ESRF	BM14

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	1.78	74.5	98.9	17.2	3.8		58363

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.78	1.81	100		0.471	0.471	0.55	0.28	0.84	2.3	3.8

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	5XGG	1.78	74.5	55453	2892	98.29	0.18485	0.18253	0.22804	RANDOM	26.693

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]
-1.01		-0.95	0.21		1.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.35
r_dihedral_angle_3_deg	13.748
r_long_range_B_refined	8.046
r_long_range_B_other	8.045
r_scangle_other	5.768
r_dihedral_angle_1_deg	5.649
r_scbond_it	3.986
r_scbond_other	3.985
r_mcangle_it	3.181
r_mcangle_other	3.181

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.35
r_dihedral_angle_3_deg	13.748
r_long_range_B_refined	8.046
r_long_range_B_other	8.045
r_scangle_other	5.768
r_dihedral_angle_1_deg	5.649
r_scbond_it	3.986
r_scbond_other	3.985
r_mcangle_it	3.181
r_mcangle_other	3.181
r_mcbond_it	2.308
r_mcbond_other	2.307
r_angle_refined_deg	1.93
r_angle_other_deg	1.027
r_chiral_restr	0.119
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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