8ABR

Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976250
Spacegroup name	P 43 21 2
Unit cell lengths	78.665, 78.665, 188.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.600 - 2.100
R-factor	0.1976
Rwork	0.196
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ofq
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	94.010	94.010	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.065	0.022	2.935
Rmeas	0.066	0.022	2.990
Rpim	0.013	0.005	0.567
Total number of observations	922831	12057	77808
Number of reflections	35461	575	2830
<I/σ(I)>	27.6	124.2	1.5
Completeness [%]	100.0	99.9	100
Redundancy	26	21	27.5
CC(1/2)	1.000	1.000	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294	0.4-0.55 M ammonium sulfate, 1.05-1.2 M lithium sulfate and 0.1 M sodium citrate buffer, pH 5.5