1TH2

crystal structure of NADPH depleted bovine liver catalase complexed with azide

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	86.270, 140.930, 230.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.090 - 2.800
R-factor	0.225
Rwork	0.225
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4blc
RMSD bond length	0.013
RMSD bond angle	3.200
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]	39.090	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.095	0.401
Number of reflections	65743
Completeness [%]		70.2
Redundancy	3.1	3.2

Crystallization Conditions

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