5UZU

Immune evasion by a Staphylococcal Peroxidase Inhibitor that blocks myeloperoxidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	129.034, 92.944, 80.394
Unit cell angles	90.00, 120.14, 90.00

Refinement procedure

Resolution	43.342 - 2.403
R-factor	0.1869
Rwork	0.184
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cxp
RMSD bond length	0.004
RMSD bond angle	0.605
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (dev-2666)
Refinement software	PHENIX ((dev_2666: ???))

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	0.146	0.061	0.858
Rmeas	0.156	0.065	0.930
Rpim	0.056	0.024	0.353
Total number of observations	240689
Number of reflections	31978
<I/σ(I)>	7
Completeness [%]	99.8	100	98.3
Redundancy	7.5	7.6	6.4
CC(1/2)		0.994	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20% w/v PEG-3350 0.2M ammonium citrate, pH 7.0