2ACO

Xray structure of Blc dimer in complex with vaccenic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2004-06-22
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	57.901, 81.337, 89.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.760 - 1.800
R-factor	0.17325
Rwork	0.171
R-free	0.21027
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qwd
RMSD bond length	0.011
RMSD bond angle	1.289
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.760	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.089	0.327
Number of reflections	37259
<I/σ(I)>		2.3
Completeness [%]	99.8	89.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	sodium citrate 800-900 mM, sodium borate 50 mM, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K