4EVM

1.5 Angstrom crystal structure of soluble domain of membrane-anchored thioredoxin family protein from Streptococcus pneumoniae strain Canada MDR_19A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	P 43 21 2
Unit cell lengths	63.247, 63.247, 89.872
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.831 - 1.506
R-factor	0.1703
Rwork	0.169
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h30
RMSD bond length	0.013
RMSD bond angle	1.436
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	29395
<I/σ(I)>	40.22	3.11
Completeness [%]	99.8	100
Redundancy	5.6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	25% w/v PEG3350, 0.2 M magnesium chloride, 0.1 M Tris-Cl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K