4JHT

Crystal Structure of AlkB in complex with 5-carboxy-8-hydroxyquinoline (IOX1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97950
Spacegroup name	P 1
Unit cell lengths	36.839, 38.848, 40.450
Unit cell angles	77.62, 75.01, 66.10

Refinement procedure

Resolution	38.770 - 1.180
Rwork	0.159
R-free	0.16580
Structure solution method	Isomorphous Replacement
Starting model (for MR)	PDB ID 3T4V
RMSD bond length	0.010
RMSD bond angle	1.250
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.180	2.540	1.180
Rmerge	0.080	0.083	0.333
Number of reflections	60068
<I/σ(I)>	17.3	18.7	3.8
Completeness [%]	93.3	98.9	85.7
Redundancy	4.1	6.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	23% PEG 3350, 0.264M NaCl, 0.1M HEPES pH7.5, 1mM 8XQ, 1mM MnCl2, VAPOR DIFFUSION, SITTING DROP, temperature 293K