9SSF

PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with Methicillin - Streptococcus pneumoniae R6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-01
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	C 2 2 21
Unit cell lengths	96.517, 147.979, 99.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.799 - 1.931
Rwork	0.206
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.292
Data reduction software	XDS (20200417)
Data scaling software	XSCALE (20200417)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.800	2.040
High resolution limit [Å]	1.927	1.927
Number of reflections	52086	7882
<I/σ(I)>	7.58	0.6
Completeness [%]	96.7	96.9
Redundancy	4.57	4.63
CC(1/2)	0.996	0.220

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	50MM HEPES PH 7.2, 3M NACL, 0.6-0.9M AMMONIUM SULFATE