7K72

Structure of DNA ligase A from Mycobacterium tuberculosis bound to NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-15
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	50.940, 63.810, 120.730
Unit cell angles	96.22, 89.55, 111.97

Refinement procedure

Resolution	44.590 - 2.050
R-factor	0.1691
Rwork	0.168
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sgi
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.590	44.590	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.066	0.029	0.593
Rmeas	0.076	0.034	0.685
Total number of observations	339637
Number of reflections	86267	972	6275
<I/σ(I)>	14.18	39.92	2.39
Completeness [%]	98.1	98.8	97
Redundancy	3.937	3.673	3.982
CC(1/2)	0.998	0.997	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Morpheus A12 +4 mM NAD (BSI1606) 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.03 M of each divalent cation (0.3 M magnesium chloride, 0.3 M calcium chloride), 0.1 M bicine/Trizma base pH 8.5, cryo: direct, MytuD.17946.a.B2.PS38127 at 21.72mg/ml, cryo: direct, tray: 289017A12, puck ydo7-6