6D66

Crystal structure of the human dual specificity 1 catalytic domain (C258S) as a maltose binding protein fusion in complex with the designed AR protein mbp3_16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-11
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	79.967, 79.967, 265.797
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.444 - 2.226
R-factor	0.1615
Rwork	0.159
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d65
RMSD bond length	0.007
RMSD bond angle	0.777
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.220	2.220
Rmerge	0.050	0.388
Number of reflections	43247	3697
<I/σ(I)>	46.4	3.6
Completeness [%]	98.6	86.5
Redundancy	10.7	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	0.2 M DL-glutamic acid 0.2 M DL-alanine 0.2 M -glycine 0.2 M-DL-lysine 0.2 M DL-serine 0.1 M Tris: Bicine 25% MPD 25% PEG1000 25% PEG3350