7NNC

Crystal structure of Mycobacterium tuberculosis ArgD with prosthetic group pyridoxal-5'-phosphate and 6-Methoxyquinoline-3-carboxylic acid

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	2019-06-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	65.461, 184.944, 71.578
Unit cell angles	90.00, 106.06, 90.00

Refinement procedure

Resolution	68.780 - 1.700
R-factor	0.1463
Rwork	0.145
R-free	0.16220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4adb
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.780	68.780	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.029	0.029	0.089
Rmeas	0.033	0.032	0.100
Rpim	0.014	0.014	0.044
Total number of observations	948793	5314	41174
Number of reflections	177420	1071	8457
<I/σ(I)>	34	58.9	12.1
Completeness [%]	99.3	96.3	95.6
Redundancy	5.3	5	4.9
CC(1/2)	0.999	0.998	0.994

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