7ONO

Crystal structure of PBP3 transpeptidase domain from E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 62 2 2
Unit cell lengths	109.280, 109.280, 143.229
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.740 - 2.300
R-factor	0.2321
Rwork	0.230
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bjp
RMSD bond length	0.001
RMSD bond angle	0.403
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]	47.743	2.603
High resolution limit [Å]	2.298	2.298
Rmeas	0.103	1.456
Number of reflections	9457	473
<I/σ(I)>	20.7	2.4
Completeness [%]	93.9	74.6
Redundancy	17.8	15.7
CC(1/2)	0.999	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	14.4 mg/ml PBP3, 0.1 M sodium cacodylate, 5% (w/v) PEG 8000, 20% (v/v) MPD, 0.2% (w/v) betaine, 0.2% (w/v) L-glutamic acid, 0.2% (w/v) L-proline, 0.2% (w/v) taurine, 0.2% (w/v) trimethlyamin N-oxide, 0.02 M HEPES