6N9J

X-ray structure of a secreted C11 cysteine protease from Bacteroides thetaiotaomicron in complex with an irreversible peptide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9786
Spacegroup name	P 1 21 1
Unit cell lengths	61.961, 98.964, 68.334
Unit cell angles	90.00, 89.90, 90.00

Refinement procedure

Resolution	49.482 - 2.170
R-factor	0.1835
Rwork	0.181
R-free	0.23090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yec
RMSD bond length	0.007
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.482	2.240
High resolution limit [Å]	2.170	2.170
Rmerge	0.119	0.238
Rmeas	0.094	0.300
Rpim	0.073	0.179
Number of reflections	40736	3313
<I/σ(I)>	9.4
Completeness [%]	93.3	76
Redundancy	2.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM HEPES, pH 7.0, 1M LiCl, 26% PEG 6000