6ZGC

Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib (AZD0530)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91741
Spacegroup name	I 1 2 1
Unit cell lengths	84.620, 101.690, 180.126
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	44.230 - 2.670
R-factor	0.2146
Rwork	0.212
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h9r
RMSD bond length	0.002
RMSD bond angle	0.536
Data reduction software	MOSFLM (7.1.0)
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.840	2.770
High resolution limit [Å]	2.660	2.660
Rmerge	0.079	0.499
Rmeas	0.094	0.597
Rpim	0.051	0.323
Number of reflections	41875	4448
<I/σ(I)>	7.8	2.2
Completeness [%]	96.5	98.3
Redundancy	3.3	3.4
CC(1/2)	0.993	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	1.26M sodium phosphate monobasic 0.14M potassium phosphate dibasic