3T4V

Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(2-napthalenemethyl)-L-cysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5412
Spacegroup name	P 1
Unit cell lengths	37.070, 39.234, 40.261
Unit cell angles	76.33, 74.56, 65.28

Refinement procedure

Resolution	22.994 - 1.732
R-factor	0.1649
Rwork	0.161
R-free	0.20190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t4h
RMSD bond length	0.011
RMSD bond angle	1.486
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.662	1.700
Rmerge	0.107	0.097	0.282
Number of reflections	20297
<I/σ(I)>	23.4	10.414	2.852
Completeness [%]	93.2	90.1	81.2
Redundancy	4.4	5.7	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	25% PEG 3350, 0.2M ammonium sulfate, 0.1M tris-hydrochloride pH8.5, 2.2mM ammonium iron(II) sulfate, 1mM N-Oxalyl-S-(2-napthalenemethyl)-L-cysteine, VAPOR DIFFUSION, SITTING DROP, temperature 293K