1IOV

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

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1995
Detector	SIEMENS
Spacegroup name	P 21 21 2
Unit cell lengths	98.600, 51.000, 51.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.200
Rwork	0.156
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dln
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.400
High resolution limit [Å]	2.200	2.200 *
Rmerge	0.067 *	0.380 *
Total number of observations	34347 *
Number of reflections	10991 *	3959 *
<I/σ(I)>	8.8
Completeness [%]	75.0	55 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.5		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-alpha-hydroxybutyrate phosphonate	5 (mM)
3	1	1	ammonium sulfate	60 (%(v/v)sat)
4	1	1	MES	25 (mM)
5	1	1		2 (mM)
6	1	1		2 (mM)