6U9L

Imidazole-triggered RAS-specific subtilisin SUBT_BACAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-08-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	58.650, 58.650, 124.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.080 - 1.700
R-factor	0.1483
Rwork	0.147
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1spb
RMSD bond length	0.019
RMSD bond angle	1.820
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.27)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.080	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.097	0.416
Rmeas	0.099	0.424
Rpim	0.019	0.082
Total number of observations	675806	34830
Number of reflections	24845	1307
<I/σ(I)>	26.7	8.3
Completeness [%]	100.0	100
Redundancy	27.2	26.6
CC(1/2)	0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Bis-TRIS propane pH 8.5, 0.2 M KSCN, and 20% PEG 3350