3KJR

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3I3R	PDBid:3I3R

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	SlipChip based Microbatch	9.5	296	a protein sample was mixed at 1:2 ratio with 20 % (w/v) PEG-8000, 0.2 M NaCl and 0.1 M CHES, pH 9.5, SlipChip based Microbatch, temperature 296K

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.72

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	CCD	MARMOSAIC 300 mm CCD		2009-07-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.0332	APS	23-ID-B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.95	50	98.2	0.073	14	2.8	163926	89311

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	1.95	1.98	98.4		0.47	2.1	2.6	7863

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	PDBid:3I3R	1.95	50	84792	4477	98.1	0.17025	0.16863	0.20112	RANDOM	18.604

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]
-0.76			-0.15		0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.511
r_dihedral_angle_4_deg	14.994
r_dihedral_angle_3_deg	13.244
r_dihedral_angle_1_deg	6.257
r_scangle_it	2.931
r_scbond_it	1.829
r_angle_refined_deg	1.356
r_mcangle_it	1.175
r_mcbond_it	0.644
r_chiral_restr	0.097

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.511
r_dihedral_angle_4_deg	14.994
r_dihedral_angle_3_deg	13.244
r_dihedral_angle_1_deg	6.257
r_scangle_it	2.931
r_scbond_it	1.829
r_angle_refined_deg	1.356
r_mcangle_it	1.175
r_mcbond_it	0.644
r_chiral_restr	0.097
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded