4Z43

Crystal structure of Tryptophan 7-halogenase (PrnA) Mutant E450K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9779
Spacegroup name	P 43 21 2
Unit cell lengths	68.740, 68.740, 276.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.850 - 2.290
R-factor	0.187
Rwork	0.184
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aqj
RMSD bond length	0.005
RMSD bond angle	0.909
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (DEV_1977)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.850	2.370
High resolution limit [Å]	2.290	2.290
Rmerge	0.073	0.870
Number of reflections	30949
<I/σ(I)>	22.16	3.44
Completeness [%]	99.9	99.9
Redundancy	12.6	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	1.0 M Imidazole and MES Buffer Mix at pH 6.5, containing 0.09 M nitrate phosphate sulfate salt mix (NaNO3; Na2HPO4; (NH4)2SO4)) and 60% w/v glycerol and polyethylene glycol 4K)