4J1X

Crystal Structure of Fe(II)-HppE with alternative substrate (S)-1-HPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 42 21 2
Unit cell lengths	111.456, 111.456, 151.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.800
R-factor	0.2506
Rwork	0.251
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zz8
RMSD bond length	1.151
RMSD bond angle	2.042
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.800	2.800
Number of reflections	23538
<I/σ(I)>		2.7
Completeness [%]	99.3	99.3
Redundancy		8.7

Crystallization Conditions

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