6KDU

Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	CMOS
Collection date	2019-03-14
Detector	RDI CMOS_8M
Wavelength(s)	0.9784
Spacegroup name	P 61 2 2
Unit cell lengths	96.168, 96.168, 200.835
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.084 - 2.200
R-factor	0.2114
Rwork	0.210
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zau
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.084	48.080	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.072	0.021	0.939
Rmeas	0.074	0.022	0.969
Rpim	0.017	0.006	0.238
Total number of observations		7468	40047
Number of reflections	28776	522	2439
<I/σ(I)>	32.4	102	3.6
Completeness [%]	100.0	99.4	100
Redundancy	19.2	14.3	16.4
CC(1/2)	1.000	1.000	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298.15	0.1M HEPES Na pH=7.6 0.1M NaCl 1.5 M Ammonium sulfate