2WES

Crystal structures of mutant E46Q of tryptophan 5-halogenase (PyrH)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 43 21 2
Unit cell lengths	137.570, 137.570, 309.121
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.250 - 2.500
R-factor	0.19524
Rwork	0.193
R-free	0.22972
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aqj
RMSD bond length	0.012
RMSD bond angle	1.317
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.070	0.350
Number of reflections	103328
<I/σ(I)>	43.6	6
Completeness [%]	99.0	99.9
Redundancy	9.6	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.2		0.05MM SODIUM CACODYLATE BUFFER, PH 6.2 1.4M LI2SO4, 0.01M MGCL2