6SET

X-ray structure of the gold/lysozyme adduct formed upon 3 days exposure of protein crystals to compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-06
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	77.448, 77.448, 37.316
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.860 - 1.900
R-factor	0.1609
Rwork	0.158
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	193l
RMSD bond length	0.008
RMSD bond angle	1.509
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.860	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.011	0.652
Rpim	0.044	0.360
Number of reflections	8972	399
<I/σ(I)>	22.8	1.3
Completeness [%]	95.0	84.7
Redundancy	7.7	4.3
CC(1/2)	0.648	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	20% ethylene glycol 0.1 M sodium acetate pH 4.5 0.6 M sodium nitrate