1IDU

CRYSTAL STRUCTURE OF THE PEROXIDE FORM OF THE VANADIUM-CONTAINING CHLOROPEROXIDASE FROM CURVULARIA INAEQUALIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-06-23
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	129.950, 129.950, 111.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.240
Rwork	0.177
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1vnc
RMSD bond length	0.011
RMSD bond angle	23.170 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((AGROVATA)
Phasing software	CCP4
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.840	2.340
High resolution limit [Å]	2.240	2.240
Rmerge	0.118	0.297
Total number of observations	102166 *
Number of reflections	29878
<I/σ(I)>	7.5	1.2
Completeness [%]	88.3	40.2
Redundancy	2.1	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	21 *	Reservoir: 1.5 M ammonium sulfate, 0.1 M Tris-HCl; protein drop: 7.5 microliter protein solution (8.7 mg/ml), 1 mM Na3VO4 plus 2.5 microliter reservoir solution. The peroxide complex was produced by soaking the crystals in mother liquor (2M ammonium sulfate, 0.1 M Tris-H2SO4, pH 8.0), containing 20 mM peroxide, for two hours and then flash cooled., VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6.5 (mg/ml)
2	1	drop	Mops	3.75 (mM)
3	1	drop		0.75 (M)
4	1	drop	ammonium sulfate	0.375 (M)
5	1	drop	Tris-HCl	0.025 (M)
6	1	drop		0.005 (%)
7	1	reservoir	ammonium sulfate	1.6 (M)
8	1	reservoir	Tris-HCl	0.1 (M)
9	1	reservoir		0.02 (%)