1Q2P

SHV-1 class A beta-lactamase complexed with penem WAY185229

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2002-12-23
Detector	SIEMENS HI-STAR
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	49.532, 55.105, 84.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.720 - 2.000
R-factor	0.163
Rwork	0.166
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1shv
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	CNS (1.1)
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.130
High resolution limit [Å]	2.000	2.000
Number of reflections	15709
<I/σ(I)>	18.3	5
Completeness [%]	97.4	84.4
Redundancy	6.2	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	296	PEG 6000, HEPES, CYMAL-6, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 296K