35UC

Crystal structure of 2-amino-[1,2,4]triazolo[1,5-a]pyridine derivative bound to KIT

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	44.934, 81.168, 99.767
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.962 - 2.328
Rwork	0.226
R-free	0.29530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.346
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.962	2.368
High resolution limit [Å]	2.328	2.328
Rmerge	0.131	1.509
Rmeas	0.141	1.619
Rpim	0.052	0.580
Total number of observations	115282
Number of reflections	15538	794
<I/σ(I)>	10.28	1.37
Completeness [%]	95.6	100
Redundancy	7.42	7.57
CC(1/2)	0.993	0.635
Anomalous redundancy	4.0
CC(ano)	-0.158
|DANO|/σ(DANO)	0.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	HEPES; PEG8000