5EE8

Crystal structure of S02030 boronic acid inhibitor complexed to SHV-1 beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1271
Spacegroup name	P 21 21 21
Unit cell lengths	49.567, 55.185, 83.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.300 - 1.540
R-factor	0.1506
Rwork	0.149
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h5s
RMSD bond length	0.012
RMSD bond angle	1.709
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.600
High resolution limit [Å]	1.540	3.320	1.540
Rmerge	0.070	0.027	0.420
Rmeas	0.081	0.031	0.492
Rpim	0.039	0.015	0.246
Total number of observations	122260
Number of reflections	33737
<I/σ(I)>	10.7
Completeness [%]	97.0	91.5	98.3
Redundancy	3.6	3.7	3.5
CC(1/2)		0.999	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20-30% PEG 6000, 100mM Tris pH 7.5, 0.56mM cymal-6