5L20

Crystal Structure of a Clostripain (BT_0727) from Bacteroides thetaiotaomicron ATCC 29148 in Complex with Peptide Inhibitor BTN-VLTK-AOMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	79.207, 102.885, 84.186
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.900 - 1.450
R-factor	0.1513
Rwork	0.150
R-free	0.17900
RMSD bond length	0.011
RMSD bond angle	1.299
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.900	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.087	0.561
Number of reflections	54597
<I/σ(I)>	21.8	1.9
Completeness [%]	89.0	44
Redundancy	6.4	3.8
CC(1/2)	0.957	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	0.1M Na Citrate, 30% PEG 6000, 2M LiCl