6S1W

Crystal structure of dimeric M-PMV protease D26N mutant

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	49.987, 29.571, 85.200
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	48.800 - 1.980
R-factor	0.20313
Rwork	0.200
R-free	0.26063
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s1u chain A
RMSD bond length	0.015
RMSD bond angle	1.839
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	2.100
High resolution limit [Å]	1.980	1.980
Rmerge	0.119	0.627
Rmeas	0.139	0.737
Number of reflections	17123	2594
<I/σ(I)>	8.24	2.03
Completeness [%]	98.9	94.3
Redundancy	3.62	3.4
CC(1/2)	0.997	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	292	Protein solution: 4.1 mg/mL protein, 5 mM TCEP, 10 mM Tris buffer pH 7.4; Reservoir solution: 0.1 M sodium citrate buffer, 15% propan-2-ol, 5 mM TCEP;