5DDA

Menin in complex with MI-333

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	2012-08-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	48.133, 79.998, 124.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.030 - 1.830
R-factor	0.166
Rwork	0.164
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpq
RMSD bond length	0.018
RMSD bond angle	1.734
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.090	0.057	0.729
Total number of observations	298324
Number of reflections	43420
<I/σ(I)>	6.6
Completeness [%]	100.0	99.7	100
Redundancy	6.9	6.6	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	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