3E4W

Crystal structure of a 33kDa catalase-related protein from Mycobacterium avium subsp. paratuberculosis. P2(1)2(1)2(1) crystal form.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CAMD BEAMLINE GCPCC
Synchrotron site	CAMD
Beamline	GCPCC
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-31
Detector	MAR CCD 165 mm
Wavelength(s)	1.38079
Spacegroup name	P 21 21 21
Unit cell lengths	68.721, 81.620, 163.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.500 - 1.800
Rwork	0.197
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Model of lower resolution structure based on Fe MAD data
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.500	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	75154
<I/σ(I)>	19.5	2
Completeness [%]	87.6	86.5
Redundancy	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	289	1.5 M 1,6-hexanediol, 0.1 M Na citrate, 13-15 % PEG 20000, 2.5-6.5 % glycerol, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 289K