9UWC

Crystal structure of Pictet-Spenglerase AsKslB and the compound AsKslB with iminium ion intermediate

This is a non-PDB format compatible entry.

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	2024-11-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 65 2 2
Unit cell lengths	59.256, 59.256, 358.398
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.960 - 1.700
R-factor	0.2003
Rwork	0.199
R-free	0.22203
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.458
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.110	0.066	1.151
Rmeas	0.111	0.067	1.168
Rpim	0.019	0.012	0.195
Number of reflections	42781	2503	2068
<I/σ(I)>	4
Completeness [%]	100.0	100	100
Redundancy	36.8	31.8	34.5
CC(1/2)	1.000	0.996	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	296.15	PEG8000