9IEP

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00440

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	105.060, 105.060, 160.470
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.110 - 1.680
R-factor	0.17656
Rwork	0.175
R-free	0.19647
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.787
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]	46.110	46.110	1.780
High resolution limit [Å]	1.680	5.010	1.680
Rmerge	0.105	0.065	1.749
Rmeas	0.110	0.069	1.830
Number of reflections	116962	4697	18582
<I/σ(I)>	12.5	35.71	1.7
Completeness [%]	99.7	99.6	98.7
Redundancy	11.41
CC(1/2)	0.998	0.997	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	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