3V1A

Crystal structure of de novo designed MID1-apo1

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	2010-11-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	25.264, 33.029, 42.916
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.180 - 0.980
R-factor	0.0948
Rwork	0.094
R-free	0.11340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yzm
RMSD bond length	0.017
RMSD bond angle	1.640
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]	18.180	0.990
High resolution limit [Å]	0.980	0.980
Rmerge	0.091	0.214
Number of reflections	20751
<I/σ(I)>	11.1	5.4
Completeness [%]	97.2	77.6
Redundancy	10	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.97	293	0.1 microliters protein (20 mg/ml, 100 mM ammonium acetate buffer) mixed with 0.1-0.2 microliters crystallization buffer (0.1 M MES pH 5.97, 30% PEG 600, 7.5% PEG 1000, 5% glycerol), VAPOR DIFFUSION, SITTING DROP, temperature 293K