7R1K

Phosphorylated Bacillus pumilus Lipase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	298
Detector technology	PIXEL
Collection date	2020-11-09
Detector	Bruker PHOTON II
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	57.396, 42.843, 62.660
Unit cell angles	90.00, 91.28, 90.00

Refinement procedure

Resolution	20.930 - 1.500
R-factor	0.1419
Rwork	0.141
R-free	0.16520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1isp
RMSD bond length	0.008
RMSD bond angle	0.873
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20rc4_4425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.930	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.123	1.492
Rpim	0.050	0.847
Number of reflections	47178	4727
<I/σ(I)>	9.42	1.05
Completeness [%]	98.7	98.51
Redundancy	6.3	3.9
CC(1/2)	0.997	0.399

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.1 M MES pH 6.5 18-22 % PEG 4000 0.1-0.5 M lithium citrate 1:100 diluted paraoxon-ethyl mixed with enzyme