3V1E

Crystal structure of de novo designed MID1-zinc H12E mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	27.052, 47.212, 55.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.920 - 1.073
R-factor	0.1464
Rwork	0.145
R-free	0.15910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yzm
RMSD bond length	0.009
RMSD bond angle	1.316
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_927))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.920	1.080
High resolution limit [Å]	1.073	1.070
Rmerge	0.130	0.383
Number of reflections	58547
<I/σ(I)>	20.3	2.1
Completeness [%]	97.6	87.2
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	1-2 microliters protein (20 mg/ml, 100 mM ammonium acetate buffer) mixed with 1 microliter crystallization buffer (0.1 M bicine pH 9.0, 27% PEG 3350), VAPOR DIFFUSION, HANGING DROP, temperature 293K