8VRH

E. coli peptidyl-prolyl cis-trans isomerase containing delta2-monofluoro-leucines

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	Agilent SuperNova
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-09
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	P 21 21 21
Unit cell lengths	79.022, 83.003, 121.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.430 - 1.800
R-factor	0.2095
Rwork	0.208
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.182
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.530	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.089	1.103
Rmeas	0.103	1.386
Rpim	0.049	0.814
Total number of observations	270092	10853
Number of reflections	73053	4315
<I/σ(I)>	8.5	0.7
Completeness [%]	98.1
Redundancy	3.7	2.5
CC(1/2)	0.990	0.389

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	30% PEG 3350, 0.2M sodium acetate trihydrate, 0.1M Tris pH 7.0