3W0T

Human Glyoxalase I with an N-hydroxypyridone derivative inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-20
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	66.570, 81.030, 68.620
Unit cell angles	90.00, 90.13, 90.00

Refinement procedure

Resolution	19.770 - 1.351
R-factor	0.1761
Rwork	0.175
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vw9
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	SCALA (3.3.9)
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]	23.507	23.507	1.390
High resolution limit [Å]	1.351	6.040	1.350
Rmerge		0.033	0.725
Rmeas		0.040	0.957
Rpim		0.021	0.615
Total number of observations		5947	15412
Number of reflections	145439
<I/σ(I)>	12.6	31.3	1.3
Completeness [%]	91.5	94	56.2
Redundancy	3.5	3.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	33% (w/v) PEG 2000 MME, 0.1M Na-HEPES (pH 7.0), vapor diffusion, hanging drop, temperature 293K