9JCA

CalA-like lipase from Ustilago trichophora

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-09
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.95372
Spacegroup name	P 61 2 2
Unit cell lengths	96.730, 96.730, 207.397
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.370 - 3.330
R-factor	0.2247
Rwork	0.221
R-free	0.29740
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]	48.370	48.370	3.590
High resolution limit [Å]	3.330	8.800	3.330
Rmerge	0.216	0.042	1.268
Rmeas	0.218	0.043	1.285
Rpim	0.035	0.007	0.203
Total number of observations	335754	19594	65873
Number of reflections	8996	581	1737
<I/σ(I)>	15.3	58	2.6
Completeness [%]	99.4	99.5	97.3
Redundancy	37.3	33.7	37.9
CC(1/2)	0.999	1.000	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.5	293	0.2M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate pH 5.5, 24% v/v PEG 400