3RLB

Crystal structure at 2.0 A of the S-component for thiamin from an ECF-type ABC transporter

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9758, 0.9793, 0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	61.654, 84.654, 127.301
Unit cell angles	90.00, 95.81, 90.00

Refinement procedure

Resolution	47.580 - 2.000
R-factor	0.20701
Rwork	0.206
R-free	0.23045
Structure solution method	MAD
RMSD bond length	0.019
RMSD bond angle	1.633
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (refmac_5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.585	2.120
High resolution limit [Å]	2.000	2.000
Rmerge	0.058	0.529
Number of reflections	43288
<I/σ(I)>	13.4	2.5
Completeness [%]	98.4	96.6
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	279	17% PEG3350, 0.2 M ammonium nitrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 279K