9JAX

Crystal structure of NUDIX hydrolase from Bacillus methanolicus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979183
Spacegroup name	P 1 21 1
Unit cell lengths	59.710, 98.310, 73.500
Unit cell angles	90.00, 110.41, 90.00

Refinement procedure

Resolution	68.890 - 2.400
R-factor	0.1891
Rwork	0.186
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.986
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.310	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.079	0.663
Rmeas	0.087	0.720
Rpim	0.034	0.279
Total number of observations	204575	21232
Number of reflections	31100	3256
<I/σ(I)>	15.7	4.2
Completeness [%]	99.7
Redundancy	6.6	6.5
CC(1/2)	0.996	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M MMT buffer pH 5.0, PEG 1500