5CSU

Disproportionating enzyme 1 from Arabidopsis - acarviostatin soak

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9790
Spacegroup name	P 1
Unit cell lengths	70.830, 74.130, 79.730
Unit cell angles	64.59, 69.76, 66.57

Refinement procedure

Resolution	40.950 - 2.530
R-factor	0.2094
Rwork	0.207
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x1n
RMSD bond length	0.010
RMSD bond angle	1.439
Data reduction software	XDS
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.950	40.950	2.600
High resolution limit [Å]	2.530	11.310	2.530
Rmerge	0.122	0.062	0.515
Rpim	0.085	0.044	0.358
Total number of observations	123306	1214	8992
Number of reflections	42064
<I/σ(I)>	5.7	11.6	1.9
Completeness [%]	95.9	86.2	96.4
Redundancy	2.9	2.9	2.9
CC(1/2)	0.984	0.989	0.701

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