3V1F

Crystal structure of de novo designed MID1-zinc H35E 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	37.241, 46.528, 62.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.345 - 1.151
R-factor	0.1621
Rwork	0.161
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yzm
RMSD bond length	0.010
RMSD bond angle	1.244
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]	26.345	1.160
High resolution limit [Å]	1.151	1.150
Rmerge	0.052	0.650
Number of reflections	72577
<I/σ(I)>	31.3	1.5
Completeness [%]	97.8	77.1
Redundancy	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	1-2 microliters protein (20 mg/ml, 100 mM ammonium acetate buffer) mixed with 1 microliter crystallization buffer (0.1 M sodium acetate, pH 4.0, 15% PEG 600, 10% isopropanol, 5% glycerol), VAPOR DIFFUSION, HANGING DROP, temperature 293K