3QMM

Structure of 6B, a thermostable mutant of Bacillus subtilis lipase obtained through directed evolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-05-29
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	37.481, 55.206, 137.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.890
Rwork	0.194
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1I6W(chain A)
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.960
High resolution limit [Å]	1.890	4.070	1.890
Rmerge	0.043	0.037	0.099
Number of reflections	23336
<I/σ(I)>	24.2
Completeness [%]	98.8	99.9	89.1
Redundancy	3.8	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M sodium malonate(pH 7.0), 20%(w/v) PEG3350, 25%(w/v) PEG 1500, vapor diffusion, sitting drop, temperature 298K