4DGC

TRIMCyp cyclophilin domain from Macaca mulatta: cyclosporin A complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0720
Spacegroup name	P 61 2 2
Unit cell lengths	108.470, 108.470, 423.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	93.938 - 2.650
R-factor	0.1835
Rwork	0.182
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wlw
RMSD bond length	0.013
RMSD bond angle	1.408
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.938	78.180	2.790
High resolution limit [Å]	2.650	8.380	2.650
Rmerge		0.041	0.222
Total number of observations		4921	19526
Number of reflections	41285
<I/σ(I)>	12.1	14.4	3.3
Completeness [%]	94.9	79.5	98.2
Redundancy	3.6	3.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	2.05 M ammonium sulfate, 10 MM magnesium sulfate, 0.1 M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K