5U58

Psf4 in complex with Fe2+ and (R)-2-HPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97911
Spacegroup name	P 21 21 21
Unit cell lengths	53.413, 109.655, 125.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.019 - 2.700
R-factor	0.2362
Rwork	0.234
R-free	0.26860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.594
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.630	2.709
High resolution limit [Å]	2.700	2.700
Rmerge		0.817
Number of reflections	21021
<I/σ(I)>	11.7	2
Completeness [%]	100.0	97.2
Redundancy	5.6	5.8
CC(1/2)	0.992	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		282	18% PEG 3350 0.1 M Ammonium Citrate 10 mg/mL Psf4 Crystallization completed Anaerobically