8AY8

X-RAY CRYSTAL STRUCTURE OF THE CsPYL1(V112L, T135L,F137I, T153I, V168A)-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	42.778, 62.699, 187.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.830 - 1.780
R-factor	0.1943
Rwork	0.193
R-free	0.22570
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mn0
RMSD bond length	0.007
RMSD bond angle	0.830
Data reduction software	XDS (2019)
Data scaling software	XDS (2019)
Phasing software	PHENIX (1.19.2-4158)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.830	1.848
High resolution limit [Å]	1.780	1.784
Rmerge	0.080	1.420
Number of reflections	91313	4445
<I/σ(I)>	12.87	1.16
Completeness [%]	99.1
Redundancy	6.4
CC(1/2)	0.998	0.463

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	291	35% PEG3350 0.5M CaCl2 Drop 1:1