5TT5

Escherichia coli LigA (K115M) in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97920
Spacegroup name	P 21 21 21
Unit cell lengths	40.907, 94.312, 150.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.482 - 1.552
R-factor	0.178
Rwork	0.176
R-free	0.20480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2owo
RMSD bond length	0.007
RMSD bond angle	0.924
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.063	0.476
Rpim	0.038
Number of reflections	83987
<I/σ(I)>	22.1	2.2
Completeness [%]	98.0	82.7
Redundancy	4.2	2.7
CC(1/2)		0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M Na acetate, 20% PEG3350