6MKE

Crystal Structure of Peptidylprolyl Isomerase from Naegleria fowleri with bound FK506

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-02
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	59.050, 60.160, 73.340
Unit cell angles	90.00, 97.12, 90.00

Refinement procedure

Resolution	48.683 - 2.050
R-factor	0.2162
Rwork	0.213
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6b4p
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.683	48.683	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.060	0.025	0.259
Rmeas	0.062	0.026	0.270
Total number of observations	524516
Number of reflections	31313	393	2306
<I/σ(I)>	37	95.06	8.41
Completeness [%]	97.1	99.2	96.2
Redundancy	16.751	16.537	12.254
CC(1/2)	1.000	1.000	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	NafoA.18272.a.B1.PS38284 at 22.7 mg/ml was incubated with 5 mM FK-506, then was mixed 1:1 MCSG1(e12): 2.4 M sodium malonate, pH=7.0. Tray: 303683e12, puck: pvb8-5.