6X1W

Structure of pHis Fab (SC56-2) in complex with pHis mimetic peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.03320
Spacegroup name	P 41 21 2
Unit cell lengths	121.060, 121.060, 77.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.860 - 1.950
R-factor	0.2024
Rwork	0.200
R-free	0.24070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dtf
RMSD bond length	0.022
RMSD bond angle	1.745
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.860	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.152	1.290
Rmeas	0.165	1.410
Rpim	0.063	0.538
Number of reflections	42281	2083
<I/σ(I)>	10.6	1.1
Completeness [%]	99.1	99.8
Redundancy	6.1	6.2
CC(1/2)	0.779	0.306

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M Sodium cacodylate pH 6.5, 1 M Sodium citrate