8AYA

X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-A10-HAB1 TERNARY COMPLEX

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	2018-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	43.340, 62.942, 187.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.230 - 1.742
R-factor	0.1786
Rwork	0.177
R-free	0.20330
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mn0
RMSD bond length	0.006
RMSD bond angle	0.804
Data reduction software	XDS (2018)
Data scaling software	XDS (2018)
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.230	1.804
High resolution limit [Å]	1.742	1.742
Rmerge	0.027	0.821
Rmeas	0.038	1.160
Number of reflections	53459	5108
<I/σ(I)>	11.69	0.81
Completeness [%]	99.6
Redundancy	2
CC(1/2)	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		291	PEG3350