1O9O

Crystal structure of the S131A mutant of Malonamidase E2 complexed with malonamate from Bradyrhizobium japonicum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	RIGAKU IMAGE PLATE
Spacegroup name	P 21 21 2
Unit cell lengths	103.770, 95.138, 75.057
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.300
R-factor	0.166
Rwork	0.166
R-free	0.23500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1GR8
RMSD bond length	0.003 *
RMSD bond angle	0.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.086 *	0.231 *
Total number of observations	345190 *
Number of reflections	33684
<I/σ(I)>	9.6	2.83
Completeness [%]	90.1	79.8
Redundancy	3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7		20% PEG1000, 0.1M TRIS-HCL PH7.0, 5MM MALONAMATE, pH 7.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	PEG1000	20 (%)
3	1	reservoir	Tris-HCl	0.1 (M)	pH7.0