Experiment: 2O0B

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		PDB ENTRY 1g6lt

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	0.2M Ammonium sulfate ; 30%PEG 6000; 5mM S3P, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.35

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	MAR CCD 165 mm	Au-coated planar; toroidal mirrors	2004-11-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6	1.05	MPG/DESY, HAMBURG	BW6

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	1.15	15	98.5	0.106	19	5.5	135040	133042		2	11.3

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)
	1.15	1.76	93.8		0.497	2	2	5362

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 1g6lt	1.15	10.89	129100	126181	6661	97.77	0.1271	0.12843	0.12708	0.15352	RANDOM	11.287

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]
-0.2			0.07		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.828
r_dihedral_angle_4_deg	16.798
r_dihedral_angle_3_deg	12.277
r_dihedral_angle_1_deg	5.695
r_scangle_it	5.034
r_sphericity_bonded	4.987
r_scbond_it	3.728
r_mcangle_it	2.797
r_rigid_bond_restr	2.363
r_mcbond_it	2.332

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.828
r_dihedral_angle_4_deg	16.798
r_dihedral_angle_3_deg	12.277
r_dihedral_angle_1_deg	5.695
r_scangle_it	5.034
r_sphericity_bonded	4.987
r_scbond_it	3.728
r_mcangle_it	2.797
r_rigid_bond_restr	2.363
r_mcbond_it	2.332
r_angle_refined_deg	1.997
r_angle_other_deg	1.705
r_mcbond_other	1.233
r_symmetry_vdw_other	0.314
r_xyhbond_nbd_refined	0.247
r_nbd_refined	0.24
r_symmetry_hbond_refined	0.231
r_nbd_other	0.199
r_symmetry_vdw_refined	0.186
r_nbtor_refined	0.173
r_chiral_restr	0.136
r_nbtor_other	0.094
r_xyhbond_nbd_other	0.034
r_bond_refined_d	0.022
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.001