7NN4

Crystal structure of Mycobacterium tuberculosis ArgD with prosthetic group pyridoxal 5'-phosphate and 3-hydroxy-2-naphthoic acid.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-13
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 1 21 1
Unit cell lengths	65.190, 184.350, 71.300
Unit cell angles	90.00, 106.21, 90.00

Refinement procedure

Resolution	68.465 - 1.470
R-factor	0.1778
Rwork	0.177
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4adb
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.470	68.470	1.510
High resolution limit [Å]	1.470	6.570	1.470
Rmerge	0.043	0.017	0.812
Rmeas	0.048	0.019	0.987
Rpim	0.021	0.008	0.547
Total number of observations	1192624	15841	51854
Number of reflections	265823	3109	17510
<I/σ(I)>	16.5	54.2	1.2
Completeness [%]	97.4	99.6	86.7
Redundancy	4.5	5.1	3
CC(1/2)	0.999	1.000	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.1 M Bis-Tris Propane pH 8.5 18% PEG Smear High (PEGs 6K, 8K, 10K) 0.2 M ammonium nitrate 10 mM nickel chloride