8RRY

Crystal structure of copper-loaded SmAA10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	53.646, 106.738, 55.459
Unit cell angles	90.00, 99.95, 90.00

Refinement procedure

Resolution	27.312 - 1.456
R-factor	0.161523858793
Rwork	0.160
R-free	0.18848
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.760
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.312	1.508
High resolution limit [Å]	1.456	1.456
Rmerge	0.090	0.985
Rmeas	0.106	1.176
Number of reflections	52821	5146
<I/σ(I)>	9.01	1.08
Completeness [%]	98.4	96
Redundancy	3.5
CC(1/2)	0.996	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	precipitant: 0.1 M citric acid (pH 3.7), 25% w/v PEG 3350; protein solution: holo-SmAA10 (15 mg/mL) in 50 mM MES (pH 6.5)