5DBV

Structure of a C269A mutant of propionaldehyde dehydrogenase from the Clostridium phytofermentans fucose utilisation bacterial microcompartment

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	2015-04-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	I 41 2 2
Unit cell lengths	138.264, 138.264, 84.445
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.890 - 1.770
R-factor	0.1484
Rwork	0.146
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c3s
RMSD bond length	0.010
RMSD bond angle	1.263
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.890	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.073	1.050
Number of reflections	40079
<I/σ(I)>	22.4	2.3
Completeness [%]	99.9	98.5
Redundancy	12.9	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	PROTEIN IN 50 MM TRIS.HCL, PH 8.0, 35 MM NACL. 1:1 HANGING DROPS OVER: 0.1 M SODIUM ACETATE, PH 4.5 - 4.8 1.4 - 1.8 M AMMONIUM SULPHATE. Crystals soaked with 10 mM CoA in well solution.