4DOJ

Crystal structure of BetP in outward-facing conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Detector technology	PIXEL
Collection date	2010-09-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	117.440, 129.320, 184.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.802 - 3.250
R-factor	0.2542
Rwork	0.249
R-free	0.29690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.704
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.802		3.290
High resolution limit [Å]	3.210	14.340	3.210
Rmerge	0.106	0.066	0.201
Number of reflections	38765	423	258
<I/σ(I)>	14.77	28.93	11.63
Completeness [%]	82.6	69.9	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	PEG 400, NaCl, NaCitrate, Choline, VAPOR DIFFUSION, HANGING DROP, temperature 291K