5EEB

Apo form of thermostable aldehyde dehydrogenase from Pyrobaculum sp. 1860

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	KURCHATOV SNC BEAMLINE K4.4
Synchrotron site	KURCHATOV SNC
Beamline	K4.4
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-20
Detector	MAR CCD 130 mm
Wavelength(s)	0.984
Spacegroup name	P 21 21 2
Unit cell lengths	184.240, 207.230, 164.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.771 - 3.038
R-factor	0.2048
Rwork	0.202
R-free	0.25570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h73
RMSD bond length	0.010
RMSD bond angle	1.274
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.771	3.200
High resolution limit [Å]	3.038	3.038
Rmerge	0.266	0.754
Number of reflections	120589
<I/σ(I)>	7.71	2.26
Completeness [%]	98.9
Redundancy	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	50 mM HEPES, NaCl, beta-mercaptoethanol