1P7Y

Crystal structure of the D181A variant of catalase HPII from E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2001-07-15
Detector	MARRESEARCH
Wavelength(s)	0.9755
Spacegroup name	P 1 21 1
Unit cell lengths	93.290, 132.860, 121.750
Unit cell angles	90.00, 109.40, 90.00

Refinement procedure

Resolution	29.800 - 2.400
R-factor	0.149
Rwork	0.144
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gge
RMSD bond length	0.012
RMSD bond angle	2.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.800	2.940
High resolution limit [Å]	2.400	2.400
Rmerge	0.135	0.360
Number of reflections	105578 *	7994 *
<I/σ(I)>	9.8	1.8
Completeness [%]	96.8	88.8
Redundancy	2.8	2.25

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	22 *	PEG 3350, LiCl, Tris, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG3350	15-17 (%)
2	1	reservoir		1.6-1.7 (M)
3	1	reservoir	Tris	0.1 (M)	pH9.0