3SOI

Crystallographic structure of Bacillus licheniformis beta-lactamase W210F/W229F/W251F at 1.73 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-25
Detector	MAR CCD 130 mm
Wavelength(s)	1.430
Spacegroup name	P 1 21 1
Unit cell lengths	42.760, 110.090, 54.130
Unit cell angles	90.00, 89.97, 90.00

Refinement procedure

Resolution	30.000 - 1.729
R-factor	0.17066
Rwork	0.170
R-free	0.19264
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4blm
RMSD bond length	0.005
RMSD bond angle	1.360
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.045	19.929	1.820
High resolution limit [Å]	1.729	5.470	1.729
Rmerge		0.059	0.186
Number of reflections	50182
<I/σ(I)>	13.9	9	3.7
Completeness [%]	96.4	97.7	93.5
Redundancy	3.7	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	293	PEG 4000 28%, Sodium Citrate 0.1 M, pH 5.4, vapor diffusion, hanging drop, temperature 293K