6B4P

Crystal Structure of Peptidylprolyl Isomerase from Naegleria fowleri

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-08-18
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	37.250, 61.150, 45.760
Unit cell angles	90.00, 90.28, 90.00

Refinement procedure

Resolution	45.759 - 1.550
R-factor	0.1569
Rwork	0.155
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1r9h
RMSD bond length	0.005
RMSD bond angle	0.742
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.759	45.759	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.053	0.049	0.214
Rmeas	0.061	0.057	0.245
Total number of observations	123738
Number of reflections	29144	347	2123
<I/σ(I)>	16.32	25.72	5.45
Completeness [%]	97.6	96.4	97.2
Redundancy	4.246	3.824	4.203
CC(1/2)	0.997	0.993	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	NafoA.18272.a.B1.PS38284 at 22.7 mg/ml was mixed 1:1 with Morpheus (h11): 12.5% (w/v) PEG-1000, 12.5% (w/v) PEG-3350, 12.5% (v/v) MPD, 0.1 M bicine/ Trizma base, pH = 8.5, 0.02 M each sodium L-glutmate, DL-alanine, glycine, DL-lysine/ HCl, DL-serine. Tray: 292677h11, puck: pfe9-9.