4U2E

Crystal structure of dienelactone hydrolase S-3 variant (Q35H, F38L, Q110L, C123S, Y137C, Y145C, N154D, E199G, S208G, G211D and K234N) at 1.70 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-06-19
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	48.673, 69.836, 73.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.740 - 1.700
R-factor	0.17945
Rwork	0.179
R-free	0.19618
RMSD bond length	0.012
RMSD bond angle	1.471
Data scaling software	HKL-2000
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.740
High resolution limit [Å]	1.700
Number of reflections	28392
<I/σ(I)>	39.8
Completeness [%]	99.8
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	sodium citrate, ammonium sulphate