8P8F

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

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 43
Unit cell lengths	60.833, 60.833, 217.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.618 - 1.800
Rwork	0.189
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.840
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.620	46.620	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.142	0.074	0.743
Rmeas	0.154	0.079	0.817
Rpim	0.060	0.030	0.336
Number of reflections	72849	607	4338
<I/σ(I)>	11.3
Completeness [%]	100.0
Redundancy	12.6	13.3	11.7
CC(1/2)	0.996	0.995	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	5 mg/ml SPL, 0.02 M Magnesium chloride hexahydrate, 0.1 M HEPES pH 7.5, 22% w/v Poly(acrylic acid sodium salt) 5,100