45HU

Calcium-Coupled Proline Ring Puckering Defines a Structural Switch in a Thermophilic Lipase (Geobacillus kaustophilus)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-05-03
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	72.855, 74.246, 102.643
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.000 - 2.470
R-factor	0.1854
Rwork	0.183
R-free	0.23010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.586
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	MrBUMP
Refinement software	PHENIX (2.1_6048)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.158	2.511
High resolution limit [Å]	2.468	2.468
Rmerge	0.379	2.500
Rmeas	0.395	2.608
Rpim	0.110	0.735
Number of reflections	20189	1025
<I/σ(I)>	7.276	1.491
Completeness [%]	97.9	99.51
Redundancy	12.44	12.25
CC(1/2)	0.988	0.481

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	5	293.15	15% (v/v) 2-propanol, 0.1 M sodium citrate tribasic dihydrate pH 5.0, and 10% (w/v) polyethylene glycol 10,000; crystallized by the microbatch-under-oil method using paraffin oil.