4CAB

The refined structure of catalase DR1998 from Deinococcus radiodurans at 2.6 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-26
Detector	DECTRIS PILATUS 6M
Spacegroup name	C 2 2 21
Unit cell lengths	97.326, 311.875, 145.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.402 - 2.599
R-factor	0.2363
Rwork	0.236
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	LOOPS TRUNCATE ENSEMBLE OF PDB ENTRIES 2J2M 1gwe 2iuf 1dgf 1sy7 1m7s
RMSD bond length	0.006
RMSD bond angle	0.663
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.400	2.760
High resolution limit [Å]	2.600	2.600
Rmerge	0.310	0.840
Number of reflections	68047
<I/σ(I)>	5.34	1.7
Completeness [%]	99.3	97.5
Redundancy	5.2	4.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	PROTEIN WAS CRYSTALLIZED AT 298K, FROM 0.2M MAGNESIUM ACETATE, 0.1 NA-CACODYLATE PH 6.5 AND 20% PEG 8000.