3WAE

X-ray structure of Fe(III)-bicarbonates-ttfbpa, a ferric ion-binding protein from thermus thermophilus HB8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	40.170, 101.020, 134.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 1.700
R-factor	0.20342
Rwork	0.201
R-free	0.24258
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.292
Data reduction software	XDSME
Data scaling software	XDSME
Phasing software	PHASER
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	45.000
High resolution limit [Å]	1.700
Number of reflections	62381
Completeness [%]	99.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		0.1M BIS-TRIS (PH 5.5), 0.2M SODIUM CHLORIDE, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K
1		5.5		0.1M BIS-TRIS (PH 5.5), 0.2M SODIUM CHLORIDE, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K