7V6D

Structure of lipase B from Lasiodiplodia theobromae

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	2020-06-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95373
Spacegroup name	I 2 2 2
Unit cell lengths	65.428, 162.639, 166.674
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.700 - 2.500
R-factor	0.1948
Rwork	0.192
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6idy
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.700	29.700	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.191	0.048	1.202
Rmeas	0.198	0.050	1.247
Rpim	0.053	0.014	0.332
Total number of observations	425607	9615	48517
Number of reflections	31233	731	3467
<I/σ(I)>	11.9	44.8	2.2
Completeness [%]	99.9	97.5	100
Redundancy	13.6	13.2	14
CC(1/2)	0.998	0.999	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	60% MPD, 100 mM NaOAc, pH 4.6, 10 mM CaCl2