7NW3

X-ray crystallographic study of PIYDIN, which contains the truncation determinants of binding PI and N, bound to RoAb13, a CCR5 antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	76.607, 76.607, 270.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.515 - 3.200
R-factor	0.269545672354
Rwork	0.268
R-free	0.29269
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s2s
RMSD bond length	0.004
RMSD bond angle	0.792
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	270.060	3.370
High resolution limit [Å]	3.200	3.200
Rmerge	0.179
Rmeas	0.183
Rpim	0.037	1.228
Number of reflections	14151	1984
<I/σ(I)>	14.3	0.5
Completeness [%]	99.9
Redundancy	24.8
CC(1/2)	0.999	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	10 mg/ml protein, 20 mM HEPES pH 7.0, 0.1 M sodium chloride, 660 uM PIYDIN peptide, 1.8 M ammonium sulfate