3E4Y

Crystal structure of a 33kDa catalase-related protein from Mycobacterium avium subsp. paratuberculosis. I2(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	2005-08-25
Detector	MAR CCD 165 mm
Wavelength(s)	1.5896
Spacegroup name	I 21 21 21
Unit cell lengths	69.604, 92.680, 165.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.200 - 2.600
Rwork	0.202
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e4w
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.200	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	15361
<I/σ(I)>	13.9	2
Completeness [%]	91.1	67.4
Redundancy	4.3	3.5

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