9IDM

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00175

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	105.160, 105.160, 160.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.090 - 1.430
R-factor	0.18498
Rwork	0.184
R-free	0.20098
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.858
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	1.520
High resolution limit [Å]	1.430	4.270	1.430
Rmerge	0.071	0.041	2.085
Rmeas	0.075	0.043	2.204
Number of reflections	188836	7480	30261
<I/σ(I)>	14.19	53.43	0.89
Completeness [%]	100.0
Redundancy	11.13
CC(1/2)	0.999	0.999	0.605

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