7ULC

Crystal structure of queuine salvage enzyme DUF2419 mutant D231N, in complex with queuosine-5'-monophosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 41 21 2
Unit cell lengths	106.254, 106.254, 157.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.560 - 1.990
R-factor	0.1451
Rwork	0.144
R-free	0.17150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7u07
RMSD bond length	0.006
RMSD bond angle	1.230
Data reduction software	HKL-3000 (v721.3)
Data scaling software	HKL-3000 (v721.3)
Phasing software	REFMAC (5.8.0267)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.990	5.400	1.990
Rmerge	0.173	0.031	3.566
Rmeas	0.179	0.031	3.755
Rpim	0.043	0.007	1.157
Total number of observations	1056419
Number of reflections	62834	3418	3080
<I/σ(I)>	4.5
Completeness [%]	99.9	99.3	99.4
Redundancy	16.8	17	9.9
CC(1/2)		0.999	0.191

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.1 M Sodium malonate, 0.1 M HEPES, 0.5% (v/v) Jaffamine ED-2001