2AQJ

The structure of tryptophan 7-halogenase (PrnA) suggests a mechanism for regioselective chlorination

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-11-19
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934, 0.9796, 0.9798, 0.9252
Spacegroup name	P 43 21 2
Unit cell lengths	67.630, 67.630, 276.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.660 - 1.800
R-factor	0.167
Rwork	0.168
R-free	0.20200
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.478
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE (2.03)
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.660	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.071	0.337
Number of reflections	57013
<I/σ(I)>	6.4	2.3
Completeness [%]	93.0	93
Redundancy	9.1	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	8% PEG20000, 0.1M Mes pH 6.5, 20mM tryptophan, VAPOR DIFFUSION, SITTING DROP, temperature 293 K
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	8% PEG20000, 0.1M Mes pH 6.5, 20mM tryptophan, VAPOR DIFFUSION, SITTING DROP, temperature 293 K
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	8% PEG20000, 0.1M Mes pH 6.5, 20mM tryptophan, VAPOR DIFFUSION, SITTING DROP, temperature 293 K