9IE6

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00234

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	104.710, 104.710, 160.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.980 - 1.660
R-factor	0.17668
Rwork	0.176
R-free	0.19184
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.766
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]	45.980	45.980	1.760
High resolution limit [Å]	1.660	4.950	1.660
Rmerge	0.072	0.033	1.520
Rmeas	0.075	0.034	1.591
Number of reflections	120301	4815	19170
<I/σ(I)>	17.96	61.46	1.7
Completeness [%]	99.9	99.8	99.7
Redundancy	11.35
CC(1/2)	0.999	0.999	0.788

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