3SCG

Fe(II)-HppE with R-HPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-06
Detector	ADSC QUANTUM 315r
Spacegroup name	P 42 21 2
Unit cell lengths	111.570, 111.570, 151.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.000
R-factor	0.217
Rwork	0.217
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zz8
RMSD bond length	0.278
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	3.220
High resolution limit [Å]	3.000	3.000
Number of reflections	19839
<I/σ(I)>	54.5	11.8
Completeness [%]	100.0	100
Redundancy	27.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	2.0 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	2.0 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K