1O9P

Crystal structure of the S131A mutant of Malonamidase E2 complexed with malonate 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	103.581, 94.790, 75.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.192
Rwork	0.192
R-free	0.22600
Structure solution method	DIRECT METHODS
Starting model (for MR)	1GR9
RMSD bond length	0.005
RMSD bond angle	1.291
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	1.840
High resolution limit [Å]	1.800 *	1.780
Rmerge	0.053 *	0.198 *
Total number of observations	514152 *
Number of reflections	71433
<I/σ(I)>	22.23	4
Completeness [%]	94.3	84.7
Redundancy	4	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7		20% POLYETHYLENE GLYCOL 1000, 100 MM TRIS, PH 7.0, 15 MM MALONATE

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