3HGJ

Old Yellow Enzyme from Thermus scotoductus SA-01 complexed with p-hydroxy-benzaldehyde

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	110
Detector technology	CCD
Collection date	2009-01-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9777
Spacegroup name	P 1 2 1
Unit cell lengths	98.703, 101.169, 101.336
Unit cell angles	90.00, 114.32, 90.00

Refinement procedure

Resolution	33.729 - 2.000
R-factor	0.202
Rwork	0.199
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.373
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.729	67.270	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.181	0.099	0.564
Rmeas	0.212	0.120	0.670
Rpim	0.110	0.060	0.360
Total number of observations	419177	13515	55501
Number of reflections	121277
<I/σ(I)>	8.2	25.5	1.5
Completeness [%]	99.0	99.4	97
Redundancy	3.5	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	294	35% PEG400, 0.1M Tris-HCl, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 294K