3MLE

Crystal structure of dethiobiotin synthetase (BioD) from Helicobacter pylori cocrystallized with ATP

Experimental procedure

Experimental method	MOLECULAR REPLACEMENT
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-09
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	79.773, 131.905, 133.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.204
Rwork	0.201
R-free	0.24600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qmo
RMSD bond length	0.014
RMSD bond angle	1.356
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.099	0.846
Number of reflections	35576
<I/σ(I)>	21.615	2
Completeness [%]	99.9	100
Redundancy	7.7	7.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	20% PEG3350; 100 MM NH4NO3; 100 MM, BIS-TRIS; 10 MM ATP; 10 MM MGCL2; 10 MM 8-AMINOOCTANOIC ACID; IN SITU PROTEOLYSIS - CHYMOTRYPSIN, PH 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K