3UCH

Crystal structure of a peptidyl-prolyl cis-trans isomerase E (PPIE) from Homo sapiens at 2.50 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-21
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	I 21 3
Unit cell lengths	116.232, 116.232, 116.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.058 - 2.500
R-factor	0.1912
Rwork	0.190
R-free	0.21420
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.510
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	SHELX
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.058	29.058	2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge		0.089	0.801
Total number of observations		2303	7119
Number of reflections	9184
<I/σ(I)>	17.2	31.4	2.7
Completeness [%]	99.9	94.2	100
Redundancy	23.2	20.2	12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	20.0% PEG-1000, 0.1M TRIS pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K