3SCF

Fe(II)-HppE with S-HPP and NO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97
Spacegroup name	P 42 21 2
Unit cell lengths	111.661, 111.661, 152.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.850
R-factor	0.243
Rwork	0.243
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zz8
RMSD bond length	0.146
RMSD bond angle	0.419
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.950
High resolution limit [Å]	2.850	2.850
Number of reflections	22766
<I/σ(I)>	21.9	2.3
Completeness [%]	99.1	92.8
Redundancy	10.7

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