9IES

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00445

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	104.930, 104.930, 160.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.020 - 1.450
R-factor	0.19467
Rwork	0.194
R-free	0.21095
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.780
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]	46.020	46.020	1.540
High resolution limit [Å]	1.450	4.330	1.450
Rmerge	0.081	0.043	2.978
Rmeas	0.085	0.045	3.132
Number of reflections	180180	7124	28851
<I/σ(I)>	12.2	48.48	0.68
Completeness [%]	100.0		100
Redundancy	11.27		10.37
CC(1/2)	0.999	0.999	0.510

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