7Q6P

Crystal Structure of bacterial Prolyl Peptidyl Isomerase with 5,5'-difluoroleucines

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	79.061, 83.460, 122.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.400 - 1.820
R-factor	0.2413
Rwork	0.239
R-free	0.27860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nul
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.000	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.125	0.668
Number of reflections	72608	26704
<I/σ(I)>	5.8	1.6
Completeness [%]	98.8	98.8
Redundancy	3.2	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM Tris (pH 8.5), 0.2 M sodium acetate, 30% (w/v) polyethylene glycol 3400