9HT9

CutC in complex with inhibitor1

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	2021-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976
Spacegroup name	P 1
Unit cell lengths	81.664, 104.764, 119.493
Unit cell angles	102.43, 108.54, 104.91

Refinement procedure

Resolution	107.170 - 1.840
R-factor	0.18389
Rwork	0.182
R-free	0.21606
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.639
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267 STEINER)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	107.170	1.734
High resolution limit [Å]	1.599	1.599
Rmerge	0.078	0.748
Rmeas	0.092	0.884
Rpim	0.048	0.466
Total number of observations	1215563	59173
Number of reflections	338035	16905
<I/σ(I)>	9.4	1.5
Completeness [%]	74.5
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 3350, 0.2 M ammonium sulfate, and 0.1 M Bis-Tris pH 5.5