5G6V

Crystal structure of the PCTAIRE1 kinase in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-06
Detector	DECTRIS PILATUS
Spacegroup name	P 21 2 21
Unit cell lengths	57.190, 86.940, 146.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.940 - 2.200
R-factor	0.21098
Rwork	0.208
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.349
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall
Low resolution limit [Å]	28.980
High resolution limit [Å]	2.200
Rmerge	0.090
Number of reflections	37175
<I/σ(I)>	9.4
Completeness [%]	98.3
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		25% PEG MEDIUM SMEAR (PEG 2000, PEG 3350, PEG 4000, PEG 5000MME) AND 0.1 M CITRATE PH 5.5