5DB3

Menin in complex with MI-574

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	48.899, 80.456, 125.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.820 - 1.710
R-factor	0.1627
Rwork	0.161
R-free	0.19410
RMSD bond length	0.015
RMSD bond angle	1.684
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.710	4.640	1.710
Rmerge	0.087	0.051	0.589
Total number of observations	381404
Number of reflections	53391
<I/σ(I)>	7.5
Completeness [%]	98.5	99.6	95.3
Redundancy	7.1	6.8	6.1

Crystallization Conditions

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