2X8W

The Crystal Structure of Methylglyoxal Synthase from Thermus sp. GH5 Bound to Malonate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-19
Detector	ADSC CCD
Spacegroup name	P 63 2 2
Unit cell lengths	109.830, 109.830, 75.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.560 - 1.950
R-factor	0.19369
Rwork	0.192
R-free	0.22264
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2X8V
RMSD bond length	0.020
RMSD bond angle	1.706
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.560	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.010	0.790
Number of reflections	20151
<I/σ(I)>	16.3	3.2
Completeness [%]	99.9	99.9
Redundancy	10.4	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	294	CRYSTALS WERE OBTAINED USING THE HANGING-DROP VAPOR DIFFUSION TECHNIQUE AT 21C; DROPLETS CONTAINING 8 MG/ML PROTEIN IN 0.05 M TRIS-HCL, 0.3 M NACL, 0.097 M IMIDAZOLE AND 20% OF GLYCEROL WERE EQUILIBRATED OVER WELLS CONTAINING 1 M NA MALONATE (PH 6.0).