5XZQ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1SI9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20% (w/v) PEG6000 200 mM lithium acetate 100 mM Bis-Tris-HCl, pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
1.93	35.58

Symmetry
Space Group	P 1 21 1

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 PILATUS 2M		2015-06-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-1A	1.10	Photon Factory	BL-1A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Rpim I (All)	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	2.8	100.53	99.3	0.044	0.048	0.021	0.999	19.2	5.3		196401

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.8	2.95	99		0.197	0.217	0.089	0.986	7.7	5.6

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	1SI9	2.8	100.53	34927	1892	99.11	0.21127	0.20748	0.27877	RANDOM	63.358

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]
2.61		1.39	3.67		-6.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.372
r_dihedral_angle_3_deg	19.482
r_dihedral_angle_4_deg	15.009
r_long_range_B_refined	9.119
r_long_range_B_other	9.119
r_dihedral_angle_1_deg	8.264
r_mcangle_it	6.69
r_mcangle_other	6.689
r_scangle_other	5.972
r_mcbond_it	4.216

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.372
r_dihedral_angle_3_deg	19.482
r_dihedral_angle_4_deg	15.009
r_long_range_B_refined	9.119
r_long_range_B_other	9.119
r_dihedral_angle_1_deg	8.264
r_mcangle_it	6.69
r_mcangle_other	6.689
r_scangle_other	5.972
r_mcbond_it	4.216
r_mcbond_other	4.213
r_scbond_it	3.704
r_scbond_other	3.704
r_angle_refined_deg	1.581
r_angle_other_deg	1.023
r_chiral_restr	0.104
r_bond_refined_d	0.012
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