9IDC

Human Deoxyhypusine Synthase Fragment Screening Campaign - ligand VT00086

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	105.010, 105.010, 160.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.090 - 1.560
R-factor	0.20058
Rwork	0.200
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.880
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	1.650
High resolution limit [Å]	1.560	4.660	1.560
Rmerge	0.064	0.033	1.697
Rmeas	0.067	0.035	1.778
Number of reflections	145660	5803	23347
<I/σ(I)>	16.67	63.95	1.01
Completeness [%]	99.9	99.8	99.7
Redundancy	11.41	11.03	11.34
CC(1/2)	0.999	0.999	0.755

Crystallization Conditions

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