2PYX

Crystal structure of tryptophan halogenase (YP_750003.1) from Shewanella frigidimarina NCIMB 400 at 1.50 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-30
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97916, 0.97885
Spacegroup name	P 21 21 21
Unit cell lengths	97.545, 109.613, 120.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.775 - 1.500
R-factor	0.153
Rwork	0.151
R-free	0.18100
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.443
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.775	29.770	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.064	0.051	0.313
Total number of observations		8337	15624
Number of reflections	184436
<I/σ(I)>	6.7	9.8	2
Completeness [%]	89.9	98.1	50.8
Redundancy	3.3	3.4	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	NANODROP, 0.2M Na Tartrate, 20.0% PEG 3350, No Buffer pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K