6J8O

Structure of a hypothetical protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 2
Unit cell lengths	69.641, 127.360, 44.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.310 - 1.855
R-factor	0.1781
Rwork	0.177
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	a low resolution SeMet structure from our group
RMSD bond length	0.004
RMSD bond angle	0.744
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX ((1.14_3260: 000))
Refinement software	PHENIX ((1.14_3260: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.084
Rpim	0.031	0.315
Number of reflections	34141	3364
<I/σ(I)>	22.3	2.2
Completeness [%]	99.9	99.9
Redundancy	8.2	8
CC(1/2)	0.994	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M BIS-TRIS pH 6.5, 16% polyethylene glycol 10000