7NJZ

X-ray crystallography study of RoAb13 which binds to PIYDIN, a part of the CCR5 N terminal domain

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	2016-05-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 41 21 2
Unit cell lengths	76.440, 76.440, 268.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.520 - 3.200
R-factor	0.2703
Rwork	0.269
R-free	0.29220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s2s
RMSD bond length	0.003
RMSD bond angle	0.660
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.530	3.500
High resolution limit [Å]	3.200	3.200
Rmerge	0.080	0.431
Number of reflections	13940	2703
<I/σ(I)>	7.6	3.2
Completeness [%]	100.0	100
Redundancy	7
CC(1/2)		0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.85 M Ammonium sulfate