Experiment: 2E82

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2DU8	PDB ENTRY 2DU8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	293	10% PEG 4000, 0.1M SODIUM CITRATE, 0.2M AMMONIUM ACETATE, 10% GLYCEROL, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.2	43.98

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RIGAKU JUPITER 210		2006-12-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL26B1	1.0	SPring-8	BL26B1

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	2.7	40	97.5	0.068	14.6	6		38354

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)
	2.7	2.8	92.2		0.207		5.5	3546

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2DU8	2.7	40	36386	1918	97.53	0.21223	0.21223	0.20993	0.25433	RANDOM	37.139

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]
-1.95			-1.69		3.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.875
r_dihedral_angle_4_deg	21.667
r_dihedral_angle_3_deg	17.964
r_dihedral_angle_1_deg	5.276
r_scangle_it	2.373
r_angle_refined_deg	1.497
r_scbond_it	1.406
r_mcangle_it	1.367
r_mcbond_it	0.765
r_nbtor_refined	0.317

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.875
r_dihedral_angle_4_deg	21.667
r_dihedral_angle_3_deg	17.964
r_dihedral_angle_1_deg	5.276
r_scangle_it	2.373
r_angle_refined_deg	1.497
r_scbond_it	1.406
r_mcangle_it	1.367
r_mcbond_it	0.765
r_nbtor_refined	0.317
r_nbd_refined	0.231
r_symmetry_hbond_refined	0.208
r_symmetry_vdw_refined	0.184
r_xyhbond_nbd_refined	0.16
r_chiral_restr	0.083
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
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