5DDB

Menin in complex with MI-319

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	48.413, 80.054, 124.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.460 - 1.540
R-factor	0.174
Rwork	0.172
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpq
RMSD bond length	0.018
RMSD bond angle	1.835
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	1.570
High resolution limit [Å]	1.540	4.180	1.540
Rmerge	0.088	0.059	0.725
Total number of observations	526978
Number of reflections	72340
<I/σ(I)>	6.5
Completeness [%]	99.9	99	100
Redundancy	7.3	6.6	7.3

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