7R25

Bacillus pumilus Lipase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	35.109, 54.697, 40.970
Unit cell angles	90.00, 92.72, 90.00

Refinement procedure

Resolution	35.070 - 0.870
R-factor	0.1118
Rwork	0.111
R-free	0.13250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1isp
RMSD bond length	0.009
RMSD bond angle	1.027
Data reduction software	XDS (2019)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.20rc4_4425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.070	0.901
High resolution limit [Å]	0.870	0.870
Rmerge	0.028	0.445
Number of reflections	103387	1919
<I/σ(I)>	30.45	2.15
Completeness [%]	81.8	3.1
Redundancy	6.1
CC(1/2)	1.000	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M MES pH 6.5 18-22 % PEG 4000 0.1-0.5 M lithium citrate