6VOT

Crystal structure of Pseudomonas aerugonisa PBP3 complexed to gamma-lactam YU253434

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	68.107, 83.813, 89.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.590 - 2.400
R-factor	0.185
Rwork	0.182
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbq
RMSD bond length	0.009
RMSD bond angle	1.595
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.136	0.052	0.588
Rmeas	0.145	0.056	0.634
Rpim	0.049	0.020	0.235
Total number of observations	167804
Number of reflections	20549	1139	987
<I/σ(I)>	10.9
Completeness [%]	99.7	99.1	100
Redundancy	8.2	7.4	6.8
CC(1/2)		0.999	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	30% PEG 4000, 0.2 M MgCl2, and 0.1 M Tris pH 8.5. Crystal was soaked for 15 minutes in 5 mM YU253434 in mother liquor.