6X1V

Structure of pHis Fab (SC44-8) in complex with pHis mimetic peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	50.408, 66.296, 58.578
Unit cell angles	90.00, 94.94, 90.00

Refinement procedure

Resolution	39.800 - 2.110
R-factor	0.1796
Rwork	0.177
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dtf
RMSD bond length	0.005
RMSD bond angle	0.758
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.840	2.140
High resolution limit [Å]	2.110	2.110
Rmerge	0.185	0.835
Rmeas	0.222	1.060
Rpim	0.121	0.643
Number of reflections	21391	863
<I/σ(I)>	7.6	1.6
Completeness [%]	95.8	79.2
Redundancy	3.3	2.8
CC(1/2)	0.932	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	0.1 M Bicine pH 9.0, 30 % PEG6000