4XET

Fe-Cl bound Y157F CDO at pH ~7.0 in the presence of azide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
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	33.907 - 1.300
R-factor	0.1653
Rwork	0.163
R-free	0.18850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4IEU with Cys removed
RMSD bond length	0.010
RMSD bond angle	1.011
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHENIX ((phenix.refine: 1.9_1692))
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	1.320
High resolution limit [Å]	1.300	1.300
Number of reflections	47060
<I/σ(I)>	27.8	1.5
Completeness [%]	91.0	52
Redundancy	40.7	18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	Purified enzyme was concentrated to ~8 mg/mL and then added into a crystallization screen containing 0.1 M tri-sodium citrate pH=5.6, 24-34% PEG 4K, and 0.1-0.25 M ammonium acetate. 1.5L of protein solution was added to each well and mixed with an equivalent volume of reservoir solution., pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K