2FE1

Crystal Structure of PAE0151 from Pyrobaculum aerophilum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-25
Detector	ADSC QUANTUM 210
Wavelength(s)	1.7712
Spacegroup name	P 61 2 2
Unit cell lengths	72.343, 72.343, 96.803
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.630 - 2.200
R-factor	0.179
Rwork	0.174
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.352
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.650	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.053	0.180
Number of reflections	7979
<I/σ(I)>	38	7
Completeness [%]	98.8	92
Redundancy	17.8	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	20% w/v PEG 3350, 0.2 M calcium chloride, 0.1 M HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K. Crystal soaked in crystallization medium supplemented with 5 mM MnCl2 for 24 hours prior to data collection.