1SHV

STRUCTURE OF SHV-1 BETA-LACTAMASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	1998-10
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	49.600, 55.600, 87.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.980
R-factor	0.182 *
Rwork	0.182
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xpb
RMSD bond length	0.018
RMSD bond angle	1.490 *
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.000	2.090
High resolution limit [Å]	1.960	1.960
Rmerge	0.065 *	0.194 *
Total number of observations	49725 *
Number of reflections	15082 *	1156 *
<I/σ(I)>	15.5	3.2
Completeness [%]	85.0 *	40 *
Redundancy	3.3	1.95

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7		VAPOR DIFFUSION, WITH 2MG/ML PROTEIN IN 15% PEG6000, 50MM HEPES PH7.0 0.65MM CYMAL-6, OVER 30% PEG RESERVOIR AT ROOM TEMPERATURE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	2 (mg/ml)
2	1	drop	Cymal-6	0.56 (mM)
3	1	drop	PEG6000	15 (%)
4	1	drop	HEPES	50 (mM)
5	1	reservoir	PEG	30 (%)
6	1	reservoir	HEPES	100 (mM)