9H10

Crystal structure of a computationally designed protein bound to a Au-containing cofactor ([(sulfaNHC)Au.TRP])

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-24
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97626
Spacegroup name	P 1 21 1
Unit cell lengths	35.941, 60.354, 53.792
Unit cell angles	90.00, 93.05, 90.00

Refinement procedure

Resolution	40.130 - 2.050
Rwork	0.201
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.588
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.720	2.110
High resolution limit [Å]	2.050	2.050
Number of reflections	14494	1127
<I/σ(I)>	10.4	2.3
Completeness [%]	99.8
Redundancy	1.9
CC(1/2)	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	6.95 mgmL-1 protein (in 20 mM MES pH 5.0, 150 mM NaCl), coincubated with 2X cofactor concentration overnight at 4 C. 2% MeCN final (v/v). Incubate 0.2 uL with 0.2 uL mother liquor (50 mM HEPES pH 7.0, 12% (w/v) PEG 3350, 1% (w/v) tryptone). Crystals grow in 1-2 days