1XIL

HYDROGEN BONDING IN HUMAN MANGANESE SUPEROXIDE DISMUTASE CONTAINING 3-FLUOROTYROSINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2003-07-20
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	73.696, 75.309, 67.992
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.640 - 1.530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1noj
RMSD bond angle	0.026
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.640	1.580
High resolution limit [Å]	1.530	1.530
Number of reflections	57452
<I/σ(I)>	57.9	5.3
Completeness [%]	97.8	94.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.8	293	25 MM K2HPO4, 22% POLY(ETHYLENE GLYCOL) (PEG) 2000 MONOMETHYL ETHER, pH 7.8, VAPOR DIFFUSION, temperature 293K, pH 7.80