2ZZI

Crystal structure of TTHA1623 in a di-iron-bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-12-09
Detector	RIGAKU JUPITER 210
Wavelength(s)	1.0000
Spacegroup name	P 31
Unit cell lengths	78.572, 78.572, 71.925
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.950 - 2.800
R-factor	0.269
Rwork	0.267
R-free	0.29900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zwr
RMSD bond length	0.005
RMSD bond angle	0.895
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.800
Rmerge	0.098
Number of reflections	12243
<I/σ(I)>	51.1
Completeness [%]	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100mM sodium cacodylate, 1.4M sodium acetate trihydrate, pH6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K