8OTV

Crystal structure of NUDT14 complexed with novel compound

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	2021-07-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	51.250, 90.967, 108.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.050 - 1.820
R-factor	0.2075
Rwork	0.206
R-free	0.23960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.748
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	Aimless
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.050	1.850
High resolution limit [Å]	1.820	1.820
Number of reflections	556903	17936
<I/σ(I)>	9.6
Completeness [%]	99.5
Redundancy	6.4
CC(1/2)	0.999	0.295

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2 M sodium chloride, 25% PEG3350, 0.1M Bis-Tris pH 5.5