6BMT

Crystal Structure of a Recombinant form of Human Myeloperoxidase Bound to an Inhibitor from Staphylococcus delphini

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	84.626, 90.674, 125.661
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.337 - 2.403
R-factor	0.187
Rwork	0.185
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uzu
RMSD bond length	0.015
RMSD bond angle	1.480
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.162	0.091	1.077
Rmeas	0.168	0.095	1.147
Rpim	0.045	0.026	0.382
Number of reflections	38189	4062	3675
<I/σ(I)>	15.54
Completeness [%]	99.7	100	97.2
Redundancy	13.5	14	7.7
CC(1/2)		0.990	0.698

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M acetate, pH 4.5-4.6, 25% w/v PEG3350