5DPX

1,2,4-Triazole-3-thione compounds as inhibitors of L1, di-zinc metallo-beta-lactamases.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-03-15
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 62 2 2
Unit cell lengths	105.040, 105.040, 196.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.851 - 1.850
R-factor	0.1684
Rwork	0.167
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hb9
RMSD bond length	0.006
RMSD bond angle	0.981
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2057: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.850	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.109	0.385
Number of reflections	53574
<I/σ(I)>	12.2	4.6
Completeness [%]	97.2	97.2
Redundancy	6.8	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.75	281	1.8M AMMONIUM SULFATE, 0.1M HEPES, PH7.75, 1.5% V/V PEG 400, VAPOR DIFFUSION, HANGING DROP.