3BR3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1JT6	PDB entry 1JT6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	273	1:1 10mg/ml protein with 2.3M Ammonium sulfate with 100mM Sodium Acetate pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 273K

Crystal Properties
Matthews coefficient	Solvent content
3.36	63.43

Symmetry
Space Group	P 62

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	NOIR-1	Rosenbaum-Rock monochromator 1: high-resolution double-crystal sagittal focusing, Rosenbaum-Rock monochromator 2: double crystal, Rosenbaum-Rock vertical focusing mirror	2007-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 4.2.2	1.0	ALS	4.2.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	46.04	100	0.061	7.3	7.52	15047	15047		1.9

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.8	2.9	100		0.4	1.9	7.45	1517

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1JT6	2.8	41	14276	13187	702	92.37	0.22182	0.22182	0.21844	0.29326	RANDOM	22.77

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]
0.22	0.11		0.22		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.655
r_dihedral_angle_3_deg	13.129
r_dihedral_angle_4_deg	10.273
r_dihedral_angle_1_deg	4.384
r_scangle_it	1.609
r_mcangle_it	1.266
r_scbond_it	1.005
r_angle_refined_deg	0.8
r_angle_other_deg	0.753
r_mcbond_it	0.676

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.655
r_dihedral_angle_3_deg	13.129
r_dihedral_angle_4_deg	10.273
r_dihedral_angle_1_deg	4.384
r_scangle_it	1.609
r_mcangle_it	1.266
r_scbond_it	1.005
r_angle_refined_deg	0.8
r_angle_other_deg	0.753
r_mcbond_it	0.676
r_nbd_refined	0.204
r_nbtor_refined	0.186
r_nbd_other	0.15
r_symmetry_vdw_other	0.135
r_xyhbond_nbd_refined	0.13
r_symmetry_vdw_refined	0.095
r_nbtor_other	0.082
r_mcbond_other	0.057
r_symmetry_hbond_refined	0.046
r_chiral_restr	0.045
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded