6UAI

Imidazole-triggered RAS-specific subtilisin SUBT_BACAM complexed with YSAM peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	58.640, 58.640, 125.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.500 - 1.200
R-factor	0.1101
Rwork	0.109
R-free	0.12490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1spb
RMSD bond length	0.021
RMSD bond angle	2.176
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.640	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.103	0.118
Rmeas	0.105	0.120
Rpim	0.022	0.025
Total number of observations	1584187	77451
Number of reflections	69948	3429
<I/σ(I)>	30.6	25.4
Completeness [%]	100.0	100
Redundancy	22.6	22.6
CC(1/2)	0.997	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.1 M TRIS pH 8.0, 0.2 M NaCl, 20% PEG 6K