3R6Y

Crystal structure of chymotrypsin-treated aspartase from Bacillus sp. YM55-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-27
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9330
Spacegroup name	P 1 21 1
Unit cell lengths	70.310, 168.940, 149.080
Unit cell angles	90.00, 92.23, 90.00

Refinement procedure

Resolution	40.000 - 3.000
R-factor	0.2425
Rwork	0.240
R-free	0.29660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j3u
RMSD bond length	0.008
RMSD bond angle	0.956
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	149.071	41.310	3.160
High resolution limit [Å]	3.000	9.490	3.000
Rmerge	0.089	0.053	0.399
Total number of observations		4185	21000
Number of reflections	68562
<I/σ(I)>	9.5	6.8	1.6
Completeness [%]	98.7	96.9	98.4
Redundancy	2.1	1.9	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.2 M calcium acetate, 0.1 M HEPES, pH 7.5, 40% PEG400, vapor diffusion, hanging drop, temperature 298K