3CO0

Substrate Complex of Fluoride-sensitive Engineered 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	2007-04-01
Detector	RAXIS
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	44.456, 73.060, 95.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.930
R-factor	0.233
Rwork	0.230
R-free	0.28900
RMSD bond length	0.018
RMSD bond angle	1.662
Data reduction software	d*TREK (9.4SSI)
Data scaling software	d*TREK (9.4SSI)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.960	19.960	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.059	0.038	0.302
Total number of observations		15109	10025
Number of reflections	29275
<I/σ(I)>	16.8	51.2	2.7
Completeness [%]	99.2	99.9	96.1
Redundancy	4.42	4.64	3.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	20 mg/mL ptn, l8% PEG8K, 0.2M ZnAc, 0.1M Cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 298K