6S1U

Crystal structure of dimeric M-PMV protease C7A/D26N/C106A mutant in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-22
Detector	RAYONIX MX-225
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	51.603, 29.413, 85.533
Unit cell angles	90.00, 103.75, 90.00

Refinement procedure

Resolution	48.300 - 1.900
R-factor	0.19499
Rwork	0.193
R-free	0.23538
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sqf chain A
RMSD bond length	0.017
RMSD bond angle	1.736
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]	48.300	2.020
High resolution limit [Å]	1.900	1.900
Rmerge	0.108	0.980
Rmeas	0.124	1.146
Number of reflections	20007	3082
<I/σ(I)>	11.49	1.53
Completeness [%]	99.1	95.9
Redundancy	4.02	3.67
CC(1/2)	0.997	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	Protein solution: 6.8 mg/mL protein with 1.2-fold molar excess (relative to dimeric protein) of Pro-0A1-Val-PSA-Ala-Met-Thr (inhibitor), 10 mM Tris buffer pH 7.4; Reservoir solution: 0.1 M imidazole buffer, 1.2 M sodium acetate;