6UBE

Azide-triggered subtilisin SUBT_BACAM complexed with the peptide LFRAL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-07-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	58.646, 58.646, 125.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.730 - 1.600
R-factor	0.1294
Rwork	0.128
R-free	0.15800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f49
RMSD bond length	0.027
RMSD bond angle	2.341
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.8.6 W9RSSI)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.730	19.720	1.660
High resolution limit [Å]	1.600	3.440	1.600
Rmerge	0.037	0.021	0.133
Rmeas	0.041	0.023	0.158
Total number of observations		19542	8478
Number of reflections	29454	3172	2652
<I/σ(I)>	25.2	61.2	7.6
Completeness [%]	98.9	99	91.3
Redundancy	5.81	6.12	3.18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Imidazole pH 8.0, 0.2 M NaCl, 30% PEG 8K