3R6V

Crystal structure of aspartase from Bacillus sp. YM55-1 with bound L-aspartate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-28
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9334
Spacegroup name	P 1
Unit cell lengths	75.853, 118.960, 141.414
Unit cell angles	89.93, 89.93, 76.42

Refinement procedure

Resolution	39.730 - 2.600
R-factor	0.1956
Rwork	0.193
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3u
RMSD bond length	0.009
RMSD bond angle	1.190
Data reduction software	XDS
Data scaling software	SCALA (3.3.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	141.414	48.601	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge		0.022	0.505
Total number of observations		9426	43899
Number of reflections	144679
<I/σ(I)>	8	24.8	1.5
Completeness [%]	97.9	98.2	97.4
Redundancy	2.1	2.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.25 M NaSCN, 10 mM CaCl2, 0.1 M HEPES, pH 7.0, 20% PEG3350, vapor diffusion, hanging drop, temperature 277K