1IOW

COMPLEX OF Y216F D-ALA:D-ALA LIGASE WITH ADP AND A PHOSPHORYL PHOSPHINATE

Experimental procedure

Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1995
Detector	SIEMENS
Spacegroup name	P 21 21 2
Unit cell lengths	99.800, 51.700, 51.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.900
R-factor	0.158
Rwork	0.158
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dln
RMSD bond length	0.012
RMSD bond angle	1.600
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.140
High resolution limit [Å]	1.900 *	1.900 *
Rmerge	0.053 *	0.200 *
Total number of observations	77769 *
Number of reflections	15352	5290 *
<I/σ(I)>	14.2
Completeness [%]	75.0	53 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.5	22-23 *	AMMONIUM SULFATE, pH 6.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	ATP	5 (mM)
2	1	1	D-Ala-D-lactate	5 (mM)
3	1	1	ammonium sulfate	50 (%(v/v)sat)