9RDA

Cocrystal structure of Zilurgisertib bound to the ALK2-FKBP12 complex

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	2015-10-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	43.620, 108.040, 115.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.810 - 1.748
R-factor	0.1954
Rwork	0.194
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	autoPROC (1.1.7)
Data scaling software	STARANISO (1.10.15beta)
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.810	1.862
High resolution limit [Å]	1.750	1.752
Rmerge	0.098	1.498
Rmeas	0.107	1.623
Rpim	0.042	0.621
Number of reflections	47269	2363
<I/σ(I)>	11.1	1.4
Completeness [%]	84.9	25.8
Redundancy	6.5
CC(1/2)	0.998	0.516

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	protein: reservoir 2:1 Crystallization Reservoir Solution = 0.24M Ammonium Sulphate, 0.1M Hepes pH 7.0, 28% PEG3350 Crystallization Protein Solution = Alk2-FKBP12 at 7.0 mg/ml in 50 mM Tris, 150 mM NaCl, 2 mM TCEP, pH 7.0 concentrated in the presence of 2.5 mM AMPPNP and 20 mM MgCl2 cryo condition: 10% ethyleneglycol for 2 min