4X43

Structure of proline-free E. coli Thioredoxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97941
Spacegroup name	P 1 21 1
Unit cell lengths	34.670, 48.570, 89.940
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	44.100 - 1.650
R-factor	0.1769
Rwork	0.176
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hu7
RMSD bond length	0.008
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.100		1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.139	0.026	2.031
Rmeas	0.145	0.027	2.120
Total number of observations	437002
Number of reflections	35498	427	2577
<I/σ(I)>	14.04	77.57	1.14
Completeness [%]	99.9	99.3	99.6
Redundancy	12.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10% (w/v) PEG 1000, 10% (w/v) PEG 8000