5ACQ

W228A-Investigation of the impact from residues W228 and Y233 in the metallo-beta-lactamase GIM-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 1 21 1
Unit cell lengths	38.549, 131.796, 40.581
Unit cell angles	90.00, 95.51, 90.00

Refinement procedure

Resolution	24.998 - 1.700
R-factor	0.1897
Rwork	0.188
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ynt
RMSD bond length	0.012
RMSD bond angle	1.378
Data reduction software	XDS
Data scaling software	SCALA
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.070	0.400
Number of reflections	42445
<I/σ(I)>	8.7	2.2
Completeness [%]	96.2	92.5
Redundancy	2.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				19.8% POLYETHYLENE GLYCOL (PEG) 10K AND 0.1 M SODIUM CACODYLATE, PH 6.5