8AY7

X-RAY CRYSTAL STRUCTURE OF THE CsPYL1(V112L, T135L,F137I, T153I, V168A)-iSB7-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)	0.979260
Spacegroup name	P 21 21 21
Unit cell lengths	42.821, 62.724, 186.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.210 - 2.131
R-factor	0.1938
Rwork	0.191
R-free	0.24730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mn0
RMSD bond length	0.008
RMSD bond angle	0.944
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]	44.210	2.207
High resolution limit [Å]	2.131	2.131
Rmerge	0.114	1.306
Rmeas	0.126	1.443
Number of reflections	28817	2638
<I/σ(I)>	7.37	0.92
Completeness [%]	98.9	92.98
Redundancy	5.9	5.6
CC(1/2)	0.995	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		291	30% PEG3350 0.5M CaCl2 Drop 1:1