6NAG

X-ray structure of a secreted C11 cysteine protease from Bacteroides thetaiotaomicron "iotapain

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	2017-01-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	157.677, 157.677, 119.788
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.517 - 2.683
R-factor	0.177
Rwork	0.176
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l20
RMSD bond length	0.002
RMSD bond angle	0.532
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]	45.520	2.730
High resolution limit [Å]	2.680	2.680
Rmerge	0.127	0.580
Rmeas	0.178	0.735
Rpim	0.081	0.339
Number of reflections	47832	2368
<I/σ(I)>	11.2	2.5
Completeness [%]	98.8	99
Redundancy	4.6	4.5
CC(1/2)	0.986	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1 M Na Citrate, pH 5.0, 50% MPD, 10 mM L-Proline