4J1W

Crystal Structure of Fe(II)-HppE with alternative substrate (R)-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	111.489, 111.489, 151.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.720
R-factor	0.2417
Rwork	0.242
R-free	0.27790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	1.251
RMSD bond angle	2.218
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	2.760
High resolution limit [Å]	2.710	2.710
Number of reflections	25523
<I/σ(I)>	20.2	2.2
Completeness [%]	96.9	99.1
Redundancy	6.9	6.9

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