8AY3

X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-iSB9-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	2019-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	P 21 21 21
Unit cell lengths	42.702, 62.250, 187.014
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.050 - 1.900
R-factor	0.1967
Rwork	0.194
R-free	0.24090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mn0
RMSD bond length	0.008
RMSD bond angle	0.929
Data reduction software	XDS (2019)
Data scaling software	XDS (2019)
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.050	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.095	2.313
Rmeas	0.104	2.525
Number of reflections	39950	3884
<I/σ(I)>	11.48	0.9
Completeness [%]	98.9	98.25
Redundancy	6.4
CC(1/2)	0.999	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	291	30% PEG3350