9IEX

Human Deoxyhypusine Synthase Fragment Screening Campaign - VT0155 follow-up ligand DMP7

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 32
Unit cell lengths	104.318, 104.318, 159.679
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.580 - 1.950
R-factor	0.1748
Rwork	0.174
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	9.656
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.580	49.580	2.070
High resolution limit [Å]	1.950	5.810	1.950
Rmerge	0.207	0.065	2.158
Rmeas	0.229	0.072	2.383
Number of reflections	141429	5329	22844
<I/σ(I)>	10.34	0.97
Completeness [%]	99.8	99.6
Redundancy	5.75	6.19
CC(1/2)	0.995	0.997	0.626

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