7NI1

CRYSTAL STRUCTURE OF NATIVE HUMAN MYELOPEROXIDASE IN COMPLEX WITH CPD 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	93.220, 63.820, 111.340
Unit cell angles	90.00, 97.24, 90.00

Refinement procedure

Resolution	46.240 - 2.110
R-factor	0.219
Rwork	0.217
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cxp
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS (1.1.7)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.800	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.170	0.552
Rmeas	0.200	0.663
Rpim	0.089	0.304
Number of reflections	73815	5070
<I/σ(I)>	13.3	1.08
Completeness [%]	98.2	92
Redundancy	4.7	4.4
CC(1/2)		0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	18% PEG 3350, 100 MM NACL, PROTEIN BUFFER CONTAINED 50 MM AMMOIUM SULPHATE, 20 MM AMMONIUM ACETATE PH 5.5 AND 2 MM CACL