1EHI

D-ALANINE:D-LACTATE LIGASE (LMDDL2) OF VANCOMYCIN-RESISTANT LEUCONOSTOC MESENTEROIDES

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	1997-08-15
Detector	ADSC
Spacegroup name	C 1 2 1
Unit cell lengths	118.200, 90.800, 82.100
Unit cell angles	90.00, 92.10, 90.00

Refinement procedure

Resolution	100.000 - 2.380
R-factor	0.184
Rwork	0.184
R-free	0.25700
Structure solution method	3-wavelength MAD near Se edge (x12c at BNL)
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	DENZO ((DENZO))
Data scaling software	SCALEPACK ((DENZO))
Phasing software	SOLVE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.480
High resolution limit [Å]	2.380	2.380
Rmerge	0.072	0.210
Total number of observations	94338 *
Number of reflections	30564	1738 *
<I/σ(I)>	11	3.8
Completeness [%]	82.0	47
Redundancy	3.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5		PEG8000 15%, 0.1 M ammonium sulfate, 50mM NaCl, 2.4mM DTT, 1mM MgCl2, 3mM ATP, 3mM phosphinic acid, 50mM MES buffer., pH 6.5, VAPOR DIFFUSION, SITTING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3.5 (mg/ml)
10	1	reservoir	ammonium sulfate	0.2 (M)
11	1	reservoir	MES	0.1 (M)
2	1	drop	PEG8000	15 (%)
3	1	drop	ammonium sulfate	0.1 (M)
4	1	drop		50 (mM)
5	1	drop		1 (mM)
6	1	drop	ATP	3 (mM)
7	1	drop	phosphinate	3 (mM)
8	1	drop	MES	50 (mM)
9	1	reservoir	PEG	30 (%)	or mPEG