2D6B

Novel Bromate Species trapped within a Protein Crystal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002
Detector	MAR scanner 345 mm plate
Spacegroup name	P 43 21 2
Unit cell lengths	77.210, 77.210, 38.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.250
R-factor	0.1824
Rwork	0.178
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hel
RMSD bond length	0.019
RMSD bond angle	0.034
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	HipHop

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.250
Rmerge	0.056
Number of reflections	57538
<I/σ(I)>	27.9
Completeness [%]	95.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.8	273	pH 4.8, VAPOR DIFFUSION, temperature 273K