6HR6

Nitrocefin reacted with catalytic serine (Ser294) of penicillin-binding protein 3 from Pseudomonas 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	68.680, 83.272, 89.102
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.540 - 2.530
R-factor	0.2305
Rwork	0.228
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oc2
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.000	2.570
High resolution limit [Å]	2.530	2.530
Rmeas	0.191
Rpim		0.963
Number of reflections	17652	1256
<I/σ(I)>	7.8
Completeness [%]	100.0
Redundancy	8.5

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.