9I9S

Room temperature structure of PBP2a at the LCLS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE MFX
Synchrotron site	SLAC LCLS
Beamline	MFX
Temperature [K]	298
Detector technology	PIXEL
Collection date	2024-04-08
Detector	SLAC ePix10k
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	81.400, 107.700, 185.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.270 - 2.800
R-factor	0.22
Rwork	0.220
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	CrystFEL
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.000	2.870
High resolution limit [Å]	2.800	2.800
Number of reflections	38413	3619
<I/σ(I)>	2.4
Completeness [%]	100.0
Redundancy	119
CC(1/2)	0.952	0.132

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	0.1 HEPES pH 7, 25% PEG 1500, 0.88 M NaCl, 0.016 CdCl2