1P80

Crystal structure of the D181Q variant of catalase HPII from E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 1 21 1
Unit cell lengths	93.760, 133.130, 122.500
Unit cell angles	90.00, 109.50, 90.00

Refinement procedure

Resolution	29.800 - 1.650
R-factor	0.17
Rwork	0.168
R-free	0.20600 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gge
RMSD bond length	0.008
RMSD bond angle	1.600
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 *	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.107	0.440
Number of reflections	323591 *	23749 *
<I/σ(I)>	10.6	2.9
Completeness [%]	96.0	79.4
Redundancy	2.9	2.1

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 298.0K

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