8IVE

crystal structure of SulE mutant

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	2023-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	51.085, 140.079, 58.217
Unit cell angles	90.00, 101.67, 90.00

Refinement procedure

Resolution	40.280 - 1.440
Rwork	0.177
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gol
RMSD bond length	0.008
RMSD bond angle	0.997
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (v1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.010	1.510
High resolution limit [Å]	1.440	1.440
Rpim	0.035	0.311
Number of reflections	145171	21201
<I/σ(I)>	13
Completeness [%]	99.8
Redundancy	5.8
CC(1/2)	0.998	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	PEG