9SSD

PENICILLIN-BINDING PROTEIN 1B (PBP-1B) in complex with Penicillin G - 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	2021-10-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.965459
Spacegroup name	C 2 2 21
Unit cell lengths	96.743, 149.377, 98.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.412 - 1.510
Rwork	0.163
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.293
Data reduction software	XDS (20210323)
Data scaling software	XSCALE (20210323)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.420	1.600
High resolution limit [Å]	1.509	1.509
Number of reflections	109659	17127
<I/σ(I)>	10.08	0.64
Completeness [%]	98.4	97.3
Redundancy	4.5	4.2
CC(1/2)	0.998	0.227

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