9Z5Y

Crystal structure of Bothrops pirajai myotoxin I PrTX-I complexed with inhibitor AZD2716

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.458
Spacegroup name	P 21 21 21
Unit cell lengths	52.135, 61.533, 89.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.077 - 2.750
R-factor	0.2439
Rwork	0.243
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.772
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.077	2.850
High resolution limit [Å]	2.750	2.750
Rmerge	0.070	0.555
Rmeas	0.105	0.784
Rpim	0.074	0.555
Number of reflections	9784	2780
<I/σ(I)>	7.5	1.18
Completeness [%]	98.8	100
Redundancy	2	2
CC(1/2)	0.995	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	PEG 4000, Tris HCl, Lithium Sulfate