6P53

Crystal structure of the transpeptidase domain of PBP2 from Neisseria gonorrhoeae in apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	45.334, 77.254, 88.007
Unit cell angles	90.00, 91.85, 90.00

Refinement procedure

Resolution	36.090 - 1.920
R-factor	0.184
Rwork	0.181
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4u3t
RMSD bond length	0.010
RMSD bond angle	1.437
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.090	1.950
High resolution limit [Å]	1.920	1.920
Rmerge	0.052	0.413
Rpim	0.022	0.191
Number of reflections	42141	2272
<I/σ(I)>	33.9	3.3
Completeness [%]	90.8	97.3
Redundancy	6.3	5.4
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.3	291	40% PEG600, 0.1 M CHES