5NTT

Crystal structure of human Mps1 (TTK) C604Y mutant in complex with NMS-P715

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.07227
Spacegroup name	I 2 2 2
Unit cell lengths	70.672, 112.010, 116.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.650 - 2.750
R-factor	0.2006
Rwork	0.199
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mrb
RMSD bond length	0.008
RMSD bond angle	1.235
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (refmac_5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.650	41.650	2.900
High resolution limit [Å]	2.750	8.700	2.750
Rmerge	0.150	0.033	1.437
Rmeas	0.165	0.037	1.580
Rpim	0.067	0.016	0.651
Total number of observations	72378
Number of reflections	12326
<I/σ(I)>	9.6
Completeness [%]	100.0	99.3	100
Redundancy	5.9	5.2	5.8
CC(1/2)	0.996	0.998	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	291	10.5% (w/v) PEG 350 MME, 10 mM MgCl2, and 100 mM Tris/HCl