5DB2

Menin in complex with MI-389

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	2012-12-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	49.086, 79.976, 124.428
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.100 - 1.540
R-factor	0.1606
Rwork	0.159
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpq
RMSD bond length	0.017
RMSD bond angle	1.780
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	1.570
High resolution limit [Å]	1.540	4.180	1.540
Rmerge	0.094	0.040	0.658
Total number of observations	473016
Number of reflections	73171
<I/σ(I)>	6.1
Completeness [%]	99.7	99.8	99.9
Redundancy	6.5	6.7	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 pH 7.5 and 25% w/v PEG 3,350. This solution was mixed 1:1 with 2.5mg/mL protein in 50mM Tris-HCl (pH 8.0), 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, VAPOR DIFFUSION, SITTING DROP, temperature 283K