7ONW

Crystal structure of PBP3 from E. coli in complex with AIC499

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97242
Spacegroup name	P 64 2 2
Unit cell lengths	106.904, 106.904, 285.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.640 - 2.700
R-factor	0.2356
Rwork	0.234
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bjp
RMSD bond length	0.002
RMSD bond angle	0.672
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.640	3.034
High resolution limit [Å]	2.700	2.704
Rmeas	0.101	1.211
Number of reflections	14000	700
<I/σ(I)>	15.4	2
Completeness [%]	92.2	76.1
Redundancy	9.4	8.8
CC(1/2)	0.999	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	10 mg/ml PBP3, 3% dextran sulfate (M-5000), 0.1 M sodium cacodylate, 5% PEG 8000, 30% (v/v) MPD. 0.5 mM AIC499