6X1U

Structure of pHis Fab (SC39-4) in complex with pHis mimetic peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97741
Spacegroup name	P 21 21 21
Unit cell lengths	67.061, 86.111, 167.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.800 - 1.641
R-factor	0.1912
Rwork	0.189
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dtf
RMSD bond length	0.012
RMSD bond angle	1.331
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]	46.800	1.680
High resolution limit [Å]	1.640	1.640
Rmerge	0.880	1.510
Rmeas	0.100
Rpim	0.460	0.805
Number of reflections	116971	5698
<I/σ(I)>	13.3	1.1
Completeness [%]	99.1	98
Redundancy	4.5	4.4
CC(1/2)	0.886	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	0.1 M Sodium acetate pH 4.5, 20 % PEG3000