Experiment: 5K8G

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		SAD model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	4.6	296	Calcium chloride, sodium acetate, PEG400

Crystal Properties
Matthews coefficient	Solvent content
2.87	57.1

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	RAYONIX MX300HE		2016-02-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1	0.97949	CLSI	08ID-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	47.64	98	0.207	0.163	6.4	4.4		41606

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.05	96.8		1.79	0.368	0.9	4.4

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	SAD model	2	47.64	39645	1960	98.01	0.1851	0.18328	0.22143	RANDOM	42.369

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]
-0.39	-0.57	0.88	0.77	-2.02	-1.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.774
r_dihedral_angle_3_deg	15.972
r_dihedral_angle_4_deg	15.367
r_long_range_B_refined	9.454
r_long_range_B_other	9.441
r_scangle_other	7.684
r_dihedral_angle_1_deg	6.733
r_scbond_it	5.063
r_scbond_other	5.056
r_mcangle_it	4.702

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.774
r_dihedral_angle_3_deg	15.972
r_dihedral_angle_4_deg	15.367
r_long_range_B_refined	9.454
r_long_range_B_other	9.441
r_scangle_other	7.684
r_dihedral_angle_1_deg	6.733
r_scbond_it	5.063
r_scbond_other	5.056
r_mcangle_it	4.702
r_mcangle_other	4.701
r_mcbond_it	3.277
r_mcbond_other	3.276
r_angle_refined_deg	1.721
r_angle_other_deg	1.038
r_chiral_restr	0.109
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded