6ISR

structure of lipase mutant with Cys-His-Asp catalytic triad

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97930
Spacegroup name	P 1 21 1
Unit cell lengths	52.288, 44.559, 132.947
Unit cell angles	90.00, 89.41, 90.00

Refinement procedure

Resolution	42.249 - 2.600
R-factor	0.1812
Rwork	0.179
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tca
RMSD bond length	0.008
RMSD bond angle	0.890
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.200	0.824
Number of reflections	19262	964
<I/σ(I)>	8.818	1.857
Completeness [%]	99.6
Redundancy	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1M sodium acetate pH 6.0 25% PEG4000 8% isopropanol 0.5% N,N-dimethyldodecylamine oxide(DDAO)