5DB1

Menin in complex with MI-336

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	2012-10-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	48.318, 79.816, 124.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.940 - 1.860
R-factor	0.1648
Rwork	0.163
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpq
RMSD bond length	0.015
RMSD bond angle	1.633
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	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.090	0.036	0.652
Rmeas	0.098	0.039	0.719
Rpim	0.038	0.015	0.294
Total number of observations	254341
Number of reflections	41023
<I/σ(I)>	7
Completeness [%]	99.5	99.7	97.9
Redundancy	6.2	6.7	5.6
CC(1/2)		0.999	0.792

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