4XEZ

cysteine dioxygenase variant - Y157F at pH 8.0 with dithionite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977
Spacegroup name	P 43 21 2
Unit cell lengths	57.600, 57.600, 122.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.000 - 1.247
R-factor	0.1249
Rwork	0.121
R-free	0.16170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4ieu
RMSD bond length	0.011
RMSD bond angle	1.245
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX ((phenix.refine: 1.9_1692))
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.000	1.270
High resolution limit [Å]	1.247	1.247
Number of reflections	53704
<I/σ(I)>	27.1	1.4
Completeness [%]	92.3	45.2
Redundancy	22.2	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	0.1M tri-sodium citrate pH=5.6, 24% PEG 4000, 0.15M ammonium acetate. 1:1 drop ratio with microseeding.; Soak solution at pH 8.0