6ZUC

X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-Lig1-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	2018-11-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979257
Spacegroup name	P 21 21 21
Unit cell lengths	42.959, 62.733, 186.926
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.730 - 2.370
R-factor	0.1843
Rwork	0.181
R-free	0.24340
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mn0
RMSD bond length	0.008
RMSD bond angle	0.979
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.730	2.460
High resolution limit [Å]	2.370	2.370
Number of reflections	20948	1899
<I/σ(I)>	5.6
Completeness [%]	98.5	87.8
Redundancy	5.5	4.4
CC(1/2)	0.992	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.5	291	30%PEG 3350