6X1T

Structure of pHis Fab (SC50-3) 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	2016-10-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.03315
Spacegroup name	P 21 21 21
Unit cell lengths	89.822, 199.666, 204.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.620 - 2.340
R-factor	0.2452
Rwork	0.244
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dtf
RMSD bond length	0.003
RMSD bond angle	0.681
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.620	2.390
High resolution limit [Å]	2.340	2.340
Rmerge	0.181	1.690
Rmeas	0.189	1.770
Rpim	0.052	0.526
Number of reflections	155051	7691
<I/σ(I)>	15.7	1.3
Completeness [%]	100.0	100
Redundancy	13	11.2
CC(1/2)	0.858	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.8 M Ammonium sulfate, 0.1 M Sodium citrate pH 5.5