7BGT

Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic 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	2012-09-07
Detector	RAYONIX MX-225
Wavelength(s)	0.82657
Spacegroup name	P 1
Unit cell lengths	29.296, 67.618, 69.716
Unit cell angles	76.84, 83.88, 83.64

Refinement procedure

Resolution	32.420 - 1.930
R-factor	0.1782
Rwork	0.177
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s1v chain B
RMSD bond length	0.008
RMSD bond angle	1.105
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.420	2.050
High resolution limit [Å]	1.929	1.929
Rmerge	0.070	0.637
Rmeas	0.095	0.860
Number of reflections	37694	6043
<I/σ(I)>	9.4	1.49
Completeness [%]	97.0	96.3
Redundancy	2.22
CC(1/2)	0.997	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	292	Protein solution: 4.7 mg/mL protein with 1.4-fold molar excess (relative to dimeric protein) of the inhibitor, 10 mM Tris buffer pH 7.4; Reservoir solution: 0.1 M imidazole buffer, 0.6 M sodium acetate;