6DGU

PER-2 class A extended-spectrum beta-lactamase crystal structure at 2.69 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980100
Spacegroup name	P 21 21 21
Unit cell lengths	82.370, 82.580, 174.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.290 - 2.691
R-factor	0.2713
Rwork	0.267
R-free	0.33960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2o
RMSD bond length	0.010
RMSD bond angle	1.357
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.12-2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.290	2.850
High resolution limit [Å]	2.691	2.691
Rmerge	0.164	0.450
Rmeas	0.180	0.500
Number of reflections	32951	4944
<I/σ(I)>	9.74	3.63
Completeness [%]	97.3	91.4
Redundancy	5.46	5.46
CC(1/2)	0.987	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	20% PEG 6000, 0.05 M imidazole pH=8.0