4RYN

Crystal structure of BcTSPO, type1 monomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-03
Detector	MAR CCD 165 mm
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	33.614, 49.377, 97.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.754 - 2.010
R-factor	0.2098
Rwork	0.208
R-free	0.25170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rym
RMSD bond length	0.002
RMSD bond angle	0.655
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1690))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.000	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.231
Number of reflections	11360
<I/σ(I)>	3.3
Completeness [%]	99.4	95.8
Redundancy	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LCP	6.5	293	crystals grew from 0.1 M sodium cacodylate, 5% w/v PGA LM (poly-l-glutamic acid, low molecular weight~ 200-400 kDa), 30% v/v PEG 550MME (Polyethylene glycol monomethyl ether 550), pH 6.5 in LCP, temperature 293K