9L3S

Staphylococcus aureus lipase-Penfluridol complex (in space)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 41 2 2
Unit cell lengths	127.304, 127.304, 255.405
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 2.570
R-factor	0.19981
Rwork	0.198
R-free	0.22652
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.630
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.720
High resolution limit [Å]	2.570	7.620	2.570
Rmerge	0.064	0.046	0.661
Rmeas	0.079	0.056	0.113
Number of reflections	126877	2047	10043
<I/σ(I)>	6.6
Completeness [%]	99.8
Redundancy	7.1
CC(1/2)	0.996	0.995	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.5	293	2.8M Sodum Formate