9UWA

Crystal structure of Pictet-Spenglerase AsKslB

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	2020-11-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 65 2 2
Unit cell lengths	59.141, 59.141, 358.333
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.190 - 2.600
R-factor	0.20191
Rwork	0.199
R-free	0.24822
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.429
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.121	0.407
Rmeas	0.123	0.412
Rpim	0.021	0.065
Number of reflections	12529	591
<I/σ(I)>	4.6
Completeness [%]	99.6	99.3
Redundancy	36.3	38.9
CC(1/2)	0.808	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	296.15	PEG400