4O8H

0.85A 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 41 21 2
Unit cell lengths	57.020, 57.020, 87.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.510 - 0.850
R-factor	0.1077
Rwork	0.107
R-free	0.11880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bit
RMSD bond length	0.015
RMSD bond angle	1.482
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]	47.720	47.720	0.860
High resolution limit [Å]	0.850	4.660	0.850
Rmerge	0.049	0.043	0.342
Total number of observations		20505	6134
Number of reflections	123449
<I/σ(I)>	30.7	83.7	1.8
Completeness [%]	97.7	100	60.2
Redundancy	14.2	22	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	25% (w/v) PEG 4000, 100 mM Hepes, 200 NaCl, pH 7.5, vapor diffusion, temperature 293K