9H0I

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

This is a non-PDB format compatible entry.

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	2023-07-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	43.201, 62.736, 187.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.110 - 1.551
R-factor	0.1762
Rwork	0.174
R-free	0.21290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.050
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.110	1.607
High resolution limit [Å]	1.551	1.551
Number of reflections	650297	181
<I/σ(I)>	14.7
Completeness [%]	94.1
Redundancy	12.8
CC(1/2)	0.999	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	295	0.5 M CaCl2, 0.1 M B-T pH 7.0, 25% PEG 3350