5GG8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3FJY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH	8.5	293	0.2 M sodium acetate trihydrate, 0.1 M TRIS hydrochloride, pH 8.5, 30% w/v PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.41

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	CCD	MARMOSAIC 225 mm CCD		2014-11-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.95372	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	1.85	43.43	100	9.5	4.2		26082

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.95	100		2	4.2

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	3FJY	1.85	43.43	24726	1327	99.96	0.17842	0.17613	0.22027	RANDOM	37.544

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]
-1.96		1.12	0.52		1.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.388
r_dihedral_angle_4_deg	16.065
r_dihedral_angle_3_deg	15.094
r_long_range_B_refined	7.116
r_dihedral_angle_1_deg	7.106
r_long_range_B_other	7.054
r_scangle_other	5.391
r_mcangle_it	4.14
r_mcangle_other	4.139
r_scbond_other	3.771

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.388
r_dihedral_angle_4_deg	16.065
r_dihedral_angle_3_deg	15.094
r_long_range_B_refined	7.116
r_dihedral_angle_1_deg	7.106
r_long_range_B_other	7.054
r_scangle_other	5.391
r_mcangle_it	4.14
r_mcangle_other	4.139
r_scbond_other	3.771
r_scbond_it	3.769
r_mcbond_it	3.045
r_mcbond_other	3.044
r_angle_refined_deg	1.979
r_angle_other_deg	0.882
r_chiral_restr	0.108
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001
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