8ODW

Crystal structure of LbmA Ox-ACP didomain in complex with NADP and ethyl glycinate from the lobatamide PKS (Gynuella sunshinyii)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980104506016
Spacegroup name	P 65 2 2
Unit cell lengths	206.751, 206.751, 178.395
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.760 - 3.070
R-factor	0.24
Rwork	0.237
R-free	0.29340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.343
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	Aimless (0.7.8)
Phasing software	MOLREP (11.9.02)
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.840	3.180
High resolution limit [Å]	3.070	3.070
Rmerge	0.152	0.749
Rmeas	0.168	0.826
Rpim	0.069	0.341
Total number of observations		24078
Number of reflections	42439	4264
<I/σ(I)>	9.7	2.3
Completeness [%]	99.5
Redundancy	5.6	5.6
CC(1/2)	0.994	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	1.8 M Potassium phosphate dibasic/Sodium phosphate monobasic pH 6.0, 2% PEG 400