7N3J

E. coli peptidyl-prolyl cis-trans isomerase, mutant Phe27CF3-Tyr/Phe98CF3-Tyr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	34.138, 39.216, 103.715
Unit cell angles	90.00, 95.35, 90.00

Refinement procedure

Resolution	34.420 - 2.000
R-factor	0.2501
Rwork	0.248
R-free	0.28810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nul
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.420	34.420	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.308	0.097	2.988
Rmeas	0.335	0.106	3.277
Rpim	0.131	0.043	1.327
Total number of observations	120749	1380	8012
Number of reflections	18550	231	1334
<I/σ(I)>	3.9	11.1	0.8
Completeness [%]	99.1	97.8	98.9
Redundancy	6.5	6	6
CC(1/2)	0.981	0.985	0.600

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	100mM Tris (pH 7.5-8.0), 34% PEG 3350, 200mM sodium acetate