6S1V

Crystal structure of dimeric M-PMV protease D26N mutant in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	49.947, 29.504, 85.390
Unit cell angles	90.00, 101.71, 90.00

Refinement procedure

Resolution	48.910 - 1.640
R-factor	0.18006
Rwork	0.179
R-free	0.22018
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s1u chain A
RMSD bond length	0.015
RMSD bond angle	1.701
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.910	1.740
High resolution limit [Å]	1.640	1.640
Rmerge	0.043	0.826
Rmeas	0.050	0.970
Number of reflections	30408	4819
<I/σ(I)>	14.36	1.37
Completeness [%]	99.3	98.3
Redundancy	3.65	3.56
CC(1/2)	0.999	0.568

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	292	Protein solution: 5.0 mg/mL protein with 1.4-fold molar excess (relative to dimeric protein) of Pro-0A1-Val-PSA-Ala-Met-Thr (inhibitor), 5 mM TCEP, 10 mM Tris buffer pH 7.4; Reservoir solution: 0.1 M sodium citrate buffer, 25% propan-2-ol, 5 mM TCEP;