5NHY

BAY-707 in complex with MTH1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 21 21 21
Unit cell lengths	59.528, 66.709, 82.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 1.720
R-factor	0.22243
Rwork	0.220
R-free	0.26191
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q93
RMSD bond length	0.015
RMSD bond angle	1.646
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.190	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.067	1.298
Rmeas	0.074	1.435
Rpim	0.032	0.603
Number of reflections	35361	1844
<I/σ(I)>	12.4	1.4
Completeness [%]	99.8	99.8
Redundancy	5.4	5.6
CC(1/2)	0.997	0.612

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	22.7% PEG4000, 0.24 ammonium sulfate, 15% glycerol