5DDD

menin in complex with MI-836

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	2014-04-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	48.307, 79.713, 124.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.350 - 2.140
R-factor	0.203
Rwork	0.201
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gpq
RMSD bond length	0.016
RMSD bond angle	1.714
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	2.180
High resolution limit [Å]	2.140	5.810	2.140
Rmerge	0.148	0.083	0.824
Total number of observations	179804
Number of reflections	26687
<I/σ(I)>	4.9
Completeness [%]	98.0	99.3	97
Redundancy	6.7	6.3	6.4

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