1TH3

Crystal structure of NADPH depleted bovine live catalase complexed with cyanide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Detector technology	CCD
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	86.060, 140.110, 226.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.210 - 2.800
R-factor	0.198
Rwork	0.198
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4blc
RMSD bond length	0.018
RMSD bond angle	3.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.210	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.123	0.483
Number of reflections	58589
Completeness [%]	89.4	62.8
Redundancy	2.4	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K