5MFA

Crystal structure of human promyeloperoxidase (proMPO)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	106.152, 109.151, 83.961
Unit cell angles	90.00, 122.66, 90.00

Refinement procedure

Resolution	44.680 - 1.200
R-factor	0.1243
Rwork	0.123
R-free	0.14290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mhl
RMSD bond length	0.008
RMSD bond angle	1.145
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.680	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.124	1.204
Number of reflections	225738
<I/σ(I)>	8
Completeness [%]	90.2	41.8
Redundancy	5.5	2.5
CC(1/2)	0.993	0.263

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295.15	10% w/v PEG20000, 20% PEG MME 550, 0.1 mM Tris-Bicine, pH 8.5, 0.05 mM CaCl2