8ABT

Crystal structure of NaLdpA in complex with the product analog Resveratrol

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	2020-09-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 63
Unit cell lengths	78.045, 78.045, 159.541
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.568 - 1.390
Rwork	0.237
R-free	0.25880
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.826
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.570	1.840	1.410
High resolution limit [Å]	1.390	1.800	1.390
Rmerge	0.135	0.788	2.756
Rpim	0.031	0.197	0.826
Number of reflections	110449	2997	5506
<I/σ(I)>	13.3	4.5	0.4
Completeness [%]	100.0	99.5	99.7
Redundancy	19.3	15.2	11.8
CC(1/2)	0.999	0.951	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	2 M ammonium sulfate, 2% PEG 400, 0.1 M HEPES pH 7.5
1	VAPOR DIFFUSION, HANGING DROP		293	2 M ammonium sulfate, 2% PEG 400, 0.1 M HEPES pH 7.5