7BGU

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	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.81500
Spacegroup name	P 1
Unit cell lengths	29.068, 67.893, 69.739
Unit cell angles	77.07, 83.34, 83.18

Refinement procedure

Resolution	42.863 - 2.433
R-factor	0.1825
Rwork	0.180
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s1v chain B
RMSD bond length	0.008
RMSD bond angle	1.092
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]	42.870	2.580
High resolution limit [Å]	2.430	2.430
Rmerge	0.062	0.363
Rmeas	0.071	0.421
Number of reflections	19062	3023
<I/σ(I)>	15.5	3.83
Completeness [%]	99.0	98
Redundancy	3.94
CC(1/2)	0.999	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	292	Protein solution: 8.5 mg/mL protein with 1.2-fold molar excess (relative to dimeric protein) of the inhibitor, 10 mM Tris buffer pH 7.4; Reservoir solution: 0.1 M sodium citrate buffer, 6% PEG8000, 5% propan-2-ol;