7NN1

Crystal structure of Mycobacterium tuberculosis ArgD with prosthetic group pyridoxal 5'-phosphate

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	2019-02-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	65.055, 184.265, 71.545
Unit cell angles	90.00, 106.10, 90.00

Refinement procedure

Resolution	46.812 - 1.540
R-factor	0.1781
Rwork	0.177
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4adb
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.500	62.500	1.620
High resolution limit [Å]	1.539	4.870	1.540
Rmerge	0.073	0.046	0.967
Rmeas	0.081	0.051	1.124
Rpim	0.035	0.022	0.559
Total number of observations		38138	75420
Number of reflections	218441	7618	20903
<I/σ(I)>	9.4	20	1.1
Completeness [%]	91.7	99.5	60.2
Redundancy	4.9	5	3.6
CC(1/2)	0.998	0.998	0.438

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