Experiment: 2J6H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.2		12% PEG 8000, 0.1 M KCL, 5% GLYCEROL, 10 MM FRUCTOSE-6-PHOSPHATE., pH 7.20

Crystal Properties
Matthews coefficient	Solvent content
2.6	0.53

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	ADSC CCD		2004-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.35	30	96	0.09	9.55	3.11		57253		2.09

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	2.35	2.39	83		0.45	2.09	2.09

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	PDB ENTRIES 1GDO AND 1MOQ	2.35	15	54035	2876	100	0.187	0.185	0.237	RANDOM	24.93

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]
-1.88			1.54		0.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.669
r_scangle_it	3.775
r_scbond_it	2.509
r_angle_refined_deg	1.807
r_mcangle_it	1.323
r_mcbond_it	0.775
r_nbd_refined	0.237
r_symmetry_vdw_refined	0.18
r_symmetry_hbond_refined	0.158
r_xyhbond_nbd_refined	0.152

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.669
r_scangle_it	3.775
r_scbond_it	2.509
r_angle_refined_deg	1.807
r_mcangle_it	1.323
r_mcbond_it	0.775
r_nbd_refined	0.237
r_symmetry_vdw_refined	0.18
r_symmetry_hbond_refined	0.158
r_xyhbond_nbd_refined	0.152
r_chiral_restr	0.117
r_bond_refined_d	0.022
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded