Experiment: 2BUF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GS5	PDB ENTRY 1GS5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	CRYSTALS WERE OBTAINED AT 277 K IN ABOUT TWO WEEKS USING THE HANGING DROP TECHNIQUE AND UTILIZING A 10 MG/ML. PROTEIN SOLUTION CONTAINING 20 MM HEPES PH 7.5, 1 MM DITHIOERYTHRITOL, 10% GLYCEROL, 30 MM MAGNESIUM CHLORIDE, 20 MM N-ACETYL-L-GLUTAMATE, 10 MM ADP AND 0.02% SODIUM AZIDE, AND A RESERVOIR SOLUTION WITH 0.1 M SODIUM CACODYLATE PH 6.5, 150-170 MM MAGNESIUM ACETATE AND POLYETHYLENE GLYCOL 8000

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.17

Symmetry
Space Group	P 1

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		2001-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	2.95	69	96.6	0.05	5.4	1.9		86766			86.056

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	2.95	3.1	94.2		0.36	2

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 ENTRY 1GS5	2.95	18	86423	4400	96.7	0.2491	0.2491	0.2668	RANDOM	88.333

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]
-5.84	-7.178	-1.197	1.97	3.297	3.87

RMS Deviations
Key	Refinement Restraint Deviation
c_angle_deg	1.96833
c_bond_d	0.011279
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d

RMS Deviations
Key	Refinement Restraint Deviation
c_angle_deg	1.96833
c_bond_d	0.011279
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d
c_improper_angle_d_na
c_improper_angle_d_prot
c_mcbond_it
c_mcangle_it
c_scbond_it
c_scangle_it