6WWD

Crystal structure of Nucleoside-triphosphatase / dITP/XTP pyrophosphatase from Mycobacterium abscessus ATCC 19977 / DSM 44196

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2020-04-22
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.690, 104.040, 146.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.900 - 2.100
R-factor	0.1885
Rwork	0.186
R-free	0.24370
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.900	47.900	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.117	0.026	0.411
Rmeas	0.126	0.028	0.450
Total number of observations	321160
Number of reflections	45678	597	3254
<I/σ(I)>	14.47	52.29	4.62
Completeness [%]	99.1	98.4	98
Redundancy	7.031	6.112	6.082
CC(1/2)	0.998	1.000	0.891

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	RigakuReagents, JCSG+ screen, condition a2: 20% PEG 3000, 100mM sodium citrate tribasic / citric acid pH 5.5: MyabA.00786.a.AE1.PS38631 at 26.62 mg/ml: tray 315036 a2, cryo: 20% ethylene glycol, puck rse0-4. For phasing, a crystal from the same well was soaked for 20sec in a solution made of 20% 2.5M sodium iodide in ethylene glycol and 80% reservoir, and then vitrified in liquid nitrogen: tray 315056 a2, puck fdv5-14