4DJA

Crystal structure of a prokaryotic (6-4) photolyase PhrB from Agrobacterium Tumefaciens with an Fe-S cluster and a 6,7-dimethyl-8-ribityllumazine antenna chromophore at 1.45A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	P 21 21 2
Unit cell lengths	98.388, 106.786, 55.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 1.450
R-factor	0.13995
Rwork	0.138
R-free	0.18049
Structure solution method	SAD/MOLECULAR REPLACEMENT
Starting model (for MR)	UNPUBLISHED STRUCTURAL DATA OF FE-EDGE SAD-PHASING (WAVELENGTH:1.741) - 2ND CRYSTAL
RMSD bond length	0.011
RMSD bond angle	1.517
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	SHELXCD
Refinement software	REFMAC (5.6.0117/PHENIX)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.360	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.037	0.377
Number of reflections	104964
<I/σ(I)>	22	2.7
Completeness [%]	95.6	78
Redundancy	4.4	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	100 mM MES, 4% PEG400, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K