6BXH

Menin in complex with MI-853

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.0331
Spacegroup name	P 21 21 21
Unit cell lengths	48.034, 78.118, 121.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.900 - 2.445
R-factor	0.202
Rwork	0.190
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x5y
RMSD bond length	0.004
RMSD bond angle	0.710
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.445	2.445
Rmerge	0.136	0.810
Number of reflections	17430
<I/σ(I)>	16.7
Completeness [%]	99.5
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	0.2 M ammonium acetate, 0.1 M HEPES and 25% w/v PEG 3,350. This solution was mixed 1:1 with 2.5mg/mL protein in 50mM Tris-HCl, 50mM NaCl, and 1mM TCEP. Prior to data collection, crystals were transferred into a cryo-solution containing 20% PEG550 MME and flash-frozen in liquid nitrogen