5CPT

Disproportionating enzyme 1 from Arabidopsis - beta cyclodextrin 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	2011-10-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9173
Spacegroup name	P 1
Unit cell lengths	69.750, 73.110, 79.330
Unit cell angles	65.44, 69.48, 66.85

Refinement procedure

Resolution	63.630 - 2.300
R-factor	0.165
Rwork	0.163
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x1n
RMSD bond length	0.010
RMSD bond angle	1.308
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]	70.323	70.323	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge		0.027	0.691
Rmeas	0.100
Rpim	0.044	0.015	0.372
Total number of observations	276058	3327	20600
Number of reflections	52530
<I/σ(I)>	11.8	32.4	2.5
Completeness [%]	92.5	98.4	92.5
Redundancy	5.3	5.3	5.3

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