9IEQ

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00441

This is a non-PDB format compatible entry.

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	105.019, 105.019, 160.343
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.080 - 1.410
R-factor	0.19038
Rwork	0.189
R-free	0.20673
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.841
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]	46.080	46.080	1.560
High resolution limit [Å]	1.410	4.390	1.410
Rmerge	0.077	0.042	2.253
Rmeas	0.084	0.044	3.202
Number of reflections	196094	6877	27760
<I/σ(I)>	11.86	50.72	0.4
Completeness [%]	99.6	99.8	97.7
Redundancy	10.71
CC(1/2)	0.999	0.999	0.325

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