3PER

Crystal Structure of BoxB with phosphate bound to the diiron center

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9999
Spacegroup name	C 2 2 21
Unit cell lengths	112.310, 213.900, 138.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.813 - 2.100
R-factor	0.1736
Rwork	0.172
R-free	0.20330
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.104
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHARP
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.100
Rmerge	0.075
Number of reflections	96760
<I/σ(I)>	11.8
Completeness [%]	99.2
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1.1 M NaH2PO4 0.2 M K2HPO4 0.1 M citrate / phosphate 0.1 M KCl 0.01M Tris , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
2	VAPOR DIFFUSION, HANGING DROP	6.5	291	1.1 M NaH2PO4 0.2 M K2HPO4 0.1 M citrate / phosphate 0.1 M KCl 0.01M Tris , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K