6WNH

Menin bound to inhibitor M-808

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	I 41
Unit cell lengths	153.549, 153.549, 81.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.560 - 2.100
R-factor	0.193
Rwork	0.191
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u84
RMSD bond length	0.009
RMSD bond angle	1.000
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.102	2.550
Rmeas	0.110	2.864
Rpim	0.042	1.274
Number of reflections	55230	2722
<I/σ(I)>	5.9
Completeness [%]	99.9	99
Redundancy	6.9	4.9
CC(1/2)		0.241

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	277	1.96 M NaCl, 89 mM Bis-Tris pH 6.8, 0.178 M MgCl2 and 10.7 mM Pr Acetate