3VW9

Human Glyoxalase I with an N-hydroxypyridone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-10-27
Detector	RIGAKU RAXIS VII
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	85.990, 66.980, 68.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.520 - 1.470
R-factor	0.1655
Rwork	0.164
R-free	0.19280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qin
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	BUSTER-TNT (BUSTER 2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.089	30.089	1.510
High resolution limit [Å]	1.470	6.590	1.470
Rmerge		0.047	0.280
Rmeas		0.052	0.380
Rpim		0.020	0.254
Total number of observations		5206	1801
Number of reflections	60224
<I/σ(I)>	17.1	30.4	2.3
Completeness [%]	89.3	97.6	22.5
Redundancy	5.8	6.2	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	25%(w/v) PEG 2000 MME, 10%(v/v) Glycerol, 0.1M Na-HEPES (pH 7.0), vapor diffusion, hanging drop, temperature 293K