1T47

Structure of fe2-HPPD bound to NTBC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	77
Detector technology	CCD
Collection date	2003-12-10
Wavelength(s)	1.7405
Spacegroup name	P 21 21 2
Unit cell lengths	81.288, 162.045, 56.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.500
R-factor	0.178
Rwork	0.178
R-free	0.23800
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.500
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.610
High resolution limit [Å]	2.500	2.500
Rmerge	0.059	0.198
Number of reflections	25574
<I/σ(I)>	34.8	4.8
Completeness [%]	95.5	75.3
Redundancy	21.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	PEG 3350, 0.4 M MgAc, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.4	277	PEG 3350, 0.4 M MgAc, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K