9H5R

X-ray structure of Trichomonas vaginalis inactive mutant hydrogenosomal processing peptidase heterodimer (HPPin)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	90
Detector technology	CCD
Collection date	2014-03-26
Detector	RAYONIX MX-225
Wavelength(s)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	87.910, 115.100, 125.115
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 2.840
R-factor	0.20635
Rwork	0.203
R-free	0.27324
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.517
Data reduction software	XDS
Data scaling software	Aimless (0.5.7)
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	125.110	2.990
High resolution limit [Å]	2.840	2.840
Rmerge	0.130	0.905
Rmeas	0.147	1.021
Rpim	0.067	0.467
Total number of observations	138677	20135
Number of reflections	30574	4370
<I/σ(I)>	12	1.8
Completeness [%]	99.8
Redundancy	4.5	4.6
CC(1/2)	0.995	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M sodium chloride, 0.1 M sodium cacodylate [pH 6.0], 2.0 M ammonium sulfate 0.2 mM n-dodecylmaltoside