5LUD

Structure of Cyclophilin A in complex with 2,3-Diaminopyridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-16
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	42.535, 54.477, 86.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.140 - 1.250
R-factor	0.1947
Rwork	0.193
R-free	0.21955
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4n1m
RMSD bond length	0.025
RMSD bond angle	2.294
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.150	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.065	0.594
Number of reflections	55267
<I/σ(I)>	8.7	1
Completeness [%]	97.8	89.5
Redundancy	3.7	2.7
CC(1/2)		0.443

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	Tris, PEG8000