4HPN

Crystal structure of a proposed galactarolactone cycloisomerase from Agrobacterium Tumefaciens, target EFI-500704, with bound Ca, ordered loops

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-16
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	I 4 2 2
Unit cell lengths	121.145, 121.145, 128.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.693 - 1.600
R-factor	0.1391
Rwork	0.138
R-free	0.16090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ggb
RMSD bond length	0.020
RMSD bond angle	1.674
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.131	25.693	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.134	0.041	0.899
Total number of observations		29627	131597
Number of reflections	62863
<I/σ(I)>	14.4	14.3	0.9
Completeness [%]	100.0	99.3	100
Redundancy	14.6	13.8	14.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein (10 mM Tris, pH 7.9, 150 mM NaCl, 50 mM MgCl), Reservoir (0.2 M Calcium Acetate, 0.1 M Imidazole:HCl, pH 8.0, 10% (w/v) PEG 8000), Cryoprotection (Reservoir + 20% glycerol), VAPOR DIFFUSION, SITTING DROP, temperature 298K