7TCZ

Human cytomegalovirus protease mutant (C84A, C87A, C138A, C202A) in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	P 41 2 2
Unit cell lengths	51.673, 51.673, 215.726
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.670 - 2.670
R-factor	0.2507
Rwork	0.249
R-free	0.28840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1njt
RMSD bond length	0.009
RMSD bond angle	1.223
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.670	2.766
High resolution limit [Å]	2.669	2.669
Rmerge	0.296	3.171
Rmeas	0.306
Rpim	0.083
Number of reflections	9026	871
<I/σ(I)>	7.94
Completeness [%]	99.3	98.28
Redundancy	23.6	24.7
CC(1/2)	0.997	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	297	40% v/v PEG 200, 0.1 M MES pH 6.5