6R40

Apo structure of R504C mutant of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3)

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	2016-09-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	68.530, 83.830, 89.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.240 - 2.200
R-factor	0.24365
Rwork	0.240
R-free	0.30797
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oc2
RMSD bond length	0.013
RMSD bond angle	1.564
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.240	2.240
High resolution limit [Å]	2.200	2.200
Rmeas	0.150
Number of reflections	25878	1072
<I/σ(I)>	13.1
Completeness [%]	100.0
Redundancy	11.8
CC(1/2)	1.000	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% (w/v) polyethylene glycol 3 350, 0.1 M Bis-Tris propane pH 7.8 and 1% (w/v) protamine sulphate