3T4H

Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(3-nitrobenzyl)-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	2010-05-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5412
Spacegroup name	P 1
Unit cell lengths	36.661, 38.830, 40.274
Unit cell angles	77.64, 75.44, 66.42

Refinement procedure

Resolution	21.137 - 1.650
R-factor	0.16
Rwork	0.159
R-free	0.18710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.440
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.1)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.140	500.000	1.660
High resolution limit [Å]	1.600	3.451	1.600
Rmerge	0.082	0.050	0.226
Number of reflections	24608
<I/σ(I)>	37.1	22.249	4.48
Completeness [%]	95.6	95.8	84
Redundancy	3.6	5	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	25% PEG 3350, 0.2M sodium chloride, 0.1M HEPES pH7.5, 2.2mM ammonium iron(II) sulfate, 5.7mM N-Oxalyl-S-(3-nitrobenzyl)-L-cysteine , VAPOR DIFFUSION, SITTING DROP, temperature 293K