8P7E

Crystal structure of the lipase SpL from Sphingomonas sp. HXN-200 in complex with benzylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-26
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033190
Spacegroup name	P 1 21 1
Unit cell lengths	60.970, 88.552, 65.761
Unit cell angles	90.00, 96.17, 90.00

Refinement procedure

Resolution	36.660 - 1.500
Rwork	0.138
R-free	0.15770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.738
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.660	36.660	1.520
High resolution limit [Å]	1.500	8.200	1.500
Rmerge	0.105	0.078	0.573
Rmeas	0.125	0.094	0.682
Rpim	0.066	0.052	0.364
Number of reflections	110029	703	5148
<I/σ(I)>	11.5
Completeness [%]	98.9
Redundancy	6.8	6.1	6.4
CC(1/2)	0.995	0.988	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	5 mg/ml SPL, 0.2 M Sodium chloride, 0.1 M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3,350