7AVW

X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-iSB07-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	2019-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 21 21 21
Unit cell lengths	43.118, 62.450, 187.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.890 - 2.100
R-factor	0.1982
Rwork	0.196
R-free	0.25110
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5mn0
RMSD bond length	0.008
RMSD bond angle	0.847
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.890	6.250	2.230
High resolution limit [Å]	2.100	4.440	2.100
Rmerge	0.100
Rmeas	0.110	0.055	0.802
Rpim	0.046
Number of reflections	55897	3763	8923
<I/σ(I)>	9.3	21.15	1.28
Completeness [%]	99.3	96.6	96.2
Redundancy	5.4
CC(1/2)	0.997	0.996	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	291	0.5M CaCl2, 0.1M Mes pH6.5, 30% PEG 3350