4O8I

1.45A resolution structure of PEG 400 Bound Cyclophilin D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	40.564, 57.011, 57.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.115 - 1.450
R-factor	0.1614
Rwork	0.160
R-free	0.18980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bit
RMSD bond length	0.008
RMSD bond angle	0.909
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (1.8.4_1488)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.560	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.097	0.011
Total number of observations		7643	1004
Number of reflections	24241
<I/σ(I)>	12.3	1.9
Completeness [%]	99.9	100
Redundancy	6.4	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	20% (w/v) PEG 8000, 100 mM Tris, 200 mM MgCl2, 20% (v/v) PEG 400, pH 8.5, vapor diffusion, temperature 293K