1D2V

CRYSTAL STRUCTURE OF BROMIDE-BOUND HUMAN MYELOPEROXIDASE ISOFORM C AT PH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	86
Detector technology	IMAGE PLATE
Collection date	1999-06-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	111.155, 63.488, 92.476
Unit cell angles	90.00, 97.36, 90.00

Refinement procedure

Resolution	30.000 - 1.750
R-factor	0.239 *
Rwork	0.243
R-free	0.29400 *
RMSD bond length	0.014
RMSD bond angle	22.960 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.060	0.194
Total number of observations	340410 *
Number of reflections	117117
<I/σ(I)>	14.8	6.23
Completeness [%]	92.0	83.6
Redundancy	2.906	2.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	289	polyethylene glycol 8000, ammonium sulfate, sodium acetate, calcium acetate, sodium bromide, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	MPO	20 (mg/ml)
2	1	drop	sodium acetate	50 (mM)
3	1	drop	ammonium sulfate	50 (mM)
4	1	drop		2 (mM)
5	1	drop	PEG8000	6 (%(w/v))
6	1	reservoir	PEG8000	22-25 (%(w/v))