9IDA

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00079

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	105.165, 105.165, 160.302
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.090 - 1.410
R-factor	0.20297
Rwork	0.202
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.860
Data reduction software	XDS
Data scaling software	XDS
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.090	46.090	1.490
High resolution limit [Å]	1.410	4.300	1.410
Rmerge	0.076	0.037	2.991
Rmeas	0.081	0.039	4.304
Number of reflections	196214	3234	29595
<I/σ(I)>	12.49	56.15	0.29
Completeness [%]	99.6	99.7	98.7
Redundancy	11.16	10.06
CC(1/2)	0.999	0.999	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.025-0.125 mM carboxylic acid mix, 30-60% precipitant mix (MPD, PEG 1000, PEG 3350), 100 mM Tris-Bicine pH = 8.5