3F49

Anion-triggered 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	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	58.456, 58.456, 126.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.000 - 1.700
R-factor	0.172
Rwork	0.171
R-free	0.19900
RMSD bond length	0.013
RMSD bond angle	1.380
Data reduction software	d*TREK
Data scaling software	d*TREK (9.1SSI)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.800	19.800	1.760
High resolution limit [Å]	1.700	3.650	1.700
Rmerge	0.046	0.029	0.190
Total number of observations		16630	14593
Number of reflections	24639
<I/σ(I)>		44.1	7.7
Completeness [%]	99.0	95	99
Redundancy	6.33	6.41	5.86

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	20 mg/mL protein, 30% PEG 5000 MME, 0.2M Ammonium Sulphate, 0.1M MES, pH 6.5, vapor diffusion, hanging drop, temperature 298K