1S0W

1b Lactamse/ b Lactamase Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	120
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	45.785, 125.507, 158.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 3.000 *
R-factor	0.261
Rwork	0.212
R-free	0.26200 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jtg
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.057 *	0.203 *
Total number of observations	498302 *
Number of reflections	40514 *
<I/σ(I)>	22	20.3
Completeness [%]	97.2 *	89.9
Redundancy	7	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.5	293	PEG 8000, Dioxane, pH 7.5, Microbatch, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	HEPES	100 (mM)	pH7.5
3	1	reservoir	PEG8000	30 (%(w/v))
4	1	reservoir	dioxane	2 (%(v/v))