4Q3X

Crystal structure of C. violaceum phenylalanine hydroxylase D139N mutation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-12-17
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	36.804, 38.534, 47.818
Unit cell angles	76.53, 73.09, 85.55

Refinement procedure

Resolution	22.700 - 1.350
R-factor	0.16246
Rwork	0.161
R-free	0.19956
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ltu
RMSD bond length	0.007
RMSD bond angle	1.260
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.056
Number of reflections	48507
<I/σ(I)>	17.9
Completeness [%]	95.3	92.5
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100 mM Na-HEPES pH 7.0, 10 mM Magnesium chloride hexahydrate, 5 mM Nickel(II) chloride hexahydrate, 15% w/v Polyethylene glycol 3,350, VAPOR DIFFUSION, HANGING DROP, temperature 293K