5CPS

Disproportionating enzyme 1 from Arabidopsis - maltotriose soak

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-09-21
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 1
Unit cell lengths	69.410, 73.130, 79.120
Unit cell angles	65.46, 69.48, 67.09

Refinement procedure

Resolution	63.740 - 1.800
R-factor	0.1545
Rwork	0.153
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x1n
RMSD bond length	0.012
RMSD bond angle	1.434
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.745	63.745	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge		0.017	0.436
Rmeas	0.041
Rpim	0.020	0.010	0.238
Total number of observations	447034	5485	29906
Number of reflections	105329
<I/σ(I)>	20.5	56	3
Completeness [%]	89.5	98.5	79.9
Redundancy	4.2	4.2	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1 microliter of 9% PEG2000 MME in 0.1 M HEPES-NaOH, pH 8.0 was added to 1 microliter of protein at a concentration of 10 mg/ml in 20 mM HEPES-NaOH, pH 7.5, 150 mM NaCl