4IRN

Crystal Structure of the Prolyl Acyl Carrier Protein Oxidase AnaB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	200
Detector technology	CCD
Collection date	2011-06-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.87260
Spacegroup name	P 1 21 1
Unit cell lengths	64.442, 191.184, 132.492
Unit cell angles	90.00, 98.94, 90.00

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.1893
Rwork	0.188
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jqi
RMSD bond length	0.008
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	130.882	47.796	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge		0.033	0.370
Total number of observations		7770	34899
Number of reflections	76832
<I/σ(I)>	9.2	18.1	2.1
Completeness [%]	99.0	97.8	98.9
Redundancy	3.2	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	24% PEG 4000, 100mM Tris-HCl pH 8.5 100mM MgCl2 , VAPOR DIFFUSION, HANGING DROP, temperature 293K