6I8L

Crystal structure of Spindlin1 in complex with the inhibitor TD001851a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96871
Spacegroup name	P 43 21 2
Unit cell lengths	115.350, 115.350, 43.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.861 - 1.580
R-factor	0.1882
Rwork	0.187
R-free	0.20680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mzg
RMSD bond length	0.019
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.861	34.860	1.620
High resolution limit [Å]	1.580	7.070	1.580
Rmerge	0.097	0.025	2.215
Rmeas	0.102	0.026	2.305
Rpim	0.028	0.008	0.635
Number of reflections	41079	550	3007
<I/σ(I)>	15
Completeness [%]	100.0	99.3	100
Redundancy	12.8	10.8	13.1
CC(1/2)	0.999	1.000	0.639

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	277	55% MPD and 0.1 M SPG buffer