9C5D

E. coli peptidyl-prolyl cis-trans isomerase containing (2S,3S)-4-Fluorovaline

This is a non-PDB format compatible entry.

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	2023-11-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	79.623, 84.005, 123.432
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.180 - 1.300
R-factor	0.1654
Rwork	0.164
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.032
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.180	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.065	2.107
Rmeas	0.067	2.194
Rpim	0.018	0.610
Total number of observations	2724991	127100
Number of reflections	203025	9926
<I/σ(I)>	18.1	1.3
Completeness [%]	100.0
Redundancy	13.4	12.8
CC(1/2)	0.999	0.514

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	31 % (w/v) PEG 3350, 0.1 M Tris pH 7.0, 0.2 M Sodium acetate trihydrate