4XOJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4I8G	4I8G backbone model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	sodium acetate trihydrate, PEG 8000, ammonium sulphate

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.77

Symmetry
Space Group	P 21 21 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 PILATUS 6M		2013-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	1.0	PETRA III, EMBL c/o DESY	P13 (MX1)

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	0.91	23.3	98.6	0.043	0.033	14.8	4.1		193298

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	0.91	0.96	98.6		0.546	2.4	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	4I8G backbone model	0.91	46.6	183491	9713	98.43	0.10384	0.10329	0.11426	RANDOM	12.861

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]
0.15			-0.09		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	41.043
r_dihedral_angle_2_deg	40.094
r_sphericity_bonded	18.144
r_dihedral_angle_4_deg	17.836
r_dihedral_angle_1_deg	13.449
r_dihedral_angle_3_deg	9.835
r_scangle_other	9.772
r_long_range_B_other	8.906
r_long_range_B_refined	8.901
r_scbond_it	8.176

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	41.043
r_dihedral_angle_2_deg	40.094
r_sphericity_bonded	18.144
r_dihedral_angle_4_deg	17.836
r_dihedral_angle_1_deg	13.449
r_dihedral_angle_3_deg	9.835
r_scangle_other	9.772
r_long_range_B_other	8.906
r_long_range_B_refined	8.901
r_scbond_it	8.176
r_scbond_other	8.172
r_rigid_bond_restr	6.984
r_mcangle_other	5.617
r_mcangle_it	5.614
r_mcbond_it	5.55
r_mcbond_other	5.547
r_angle_refined_deg	2.128
r_angle_other_deg	1.749
r_chiral_restr	0.129
r_bond_refined_d	0.032
r_gen_planes_refined	0.012
r_gen_planes_other	0.007
r_bond_other_d	0.006
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