9JCB

CalA-like lipase from Kalmanozyma brasiliensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95365
Spacegroup name	P 1 21 1
Unit cell lengths	104.372, 178.309, 105.386
Unit cell angles	90.00, 119.24, 90.00

Refinement procedure

Resolution	45.360 - 3.460
R-factor	0.2015
Rwork	0.198
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.980	45.980	3.560
High resolution limit [Å]	3.430	12.840	3.430
Rmerge	0.378	0.053	2.095
Rmeas	0.408	0.058	2.267
Rpim	0.153	0.024	0.856
Total number of observations	312650	5523	25174
Number of reflections	44108	870	3813
<I/σ(I)>	4.6	24.7	0.7
Completeness [%]	98.0	97.7	81.2
Redundancy	7.1	6.3	6.6
CC(1/2)	0.983	0.990	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8	293	15% MPD: 5% PEG 4,000: 100 mM Imidazole: pH 8.0