3V1B

Crystal structure of de novo designed MID1-apo2

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	25.405, 41.931, 67.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.700 - 1.280
R-factor	0.1644
Rwork	0.162
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yzm
RMSD bond length	0.016
RMSD bond angle	1.535
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]	21.700	1.290
High resolution limit [Å]	1.280	1.280
Rmerge	0.067	0.507
Number of reflections	19067
<I/σ(I)>	38.8	2.5
Completeness [%]	99.8	98.7
Redundancy	8.2	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	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 6.0, 30% PEG 600, 5% PEG 1000, 10% glycerol), VAPOR DIFFUSION, SITTING DROP, temperature 293K