4MCO

Crystal structure of a TRAP periplasmic solute binding protein from Rhodoferax ferrireducens (Rfer_1840), target EFI-510211, with bound malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-23
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	75.108, 97.107, 133.027
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.702 - 1.600
R-factor	0.1503
Rwork	0.149
R-free	0.18060
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.218
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.433	133.027	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge	0.089	0.027	0.689
Total number of observations		29746	107972
Number of reflections	128663
<I/σ(I)>	15.5	22	1.1
Completeness [%]	100.0	99.8	100
Redundancy	6.8	6.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	50 mg/mL protein in 10 mM HEPES, pH 7.5, 10 mM malonate, reservoir: MCSG1 G7 (0.1 M Tris, pH 8.5, 25% w/v PEG3350), cryoprotectant: 4:1 50% PEG8000:reservoir, VAPOR DIFFUSION, SITTING DROP, temperature 298K