12FJ

Crystal structure of 6-fluoropyrazolo[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	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-09
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	45.338, 78.537, 94.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.399 - 2.629
Rwork	0.246
R-free	0.32020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.319
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.9)
Phasing software	REFMAC (5.8.0267)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.399	2.675
High resolution limit [Å]	2.629	2.629
Rmerge	0.110	2.018
Rmeas	0.119	2.164
Rpim	0.043	0.774
Total number of observations	80278
Number of reflections	10528	520
<I/σ(I)>	8.07	1.27
Completeness [%]	100.0	100
Redundancy	7.63	7.9
CC(1/2)	0.996	0.288
Anomalous redundancy	4.2
CC(ano)	-0.422
|DANO|/σ(DANO)	0.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.75	293	PEG 6K, BICINE