6HR9

Nitrocefin acylation of both catalytic serines of the Y409 mutant of penicillin-binding protein 3 from P. aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	68.042, 83.261, 88.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.720 - 1.990
R-factor	0.2248
Rwork	0.222
R-free	0.28050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbo
RMSD bond length	0.008
RMSD bond angle	1.554
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.750	2.030
High resolution limit [Å]	1.990	1.990
Rmeas	0.135
Number of reflections	35268	35268
<I/σ(I)>	9.1
Completeness [%]	100.0
Redundancy	8.4
CC(1/2)		0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	25%(w/v) polyethylene glycol 3350, 0.1M Bis-Tris propane, 1%(w/v) protamine sulphate, pH 7.8.