8K6H

Crystal structure of e.coli cyanase complex with cyanate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	78.136, 81.066, 81.065
Unit cell angles	70.51, 76.37, 65.26

Refinement procedure

Resolution	49.010 - 1.500
R-factor	0.1617
Rwork	0.162
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.917
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.130	0.410
Number of reflections	237769	11830
<I/σ(I)>	19.39
Completeness [%]	87.8
Redundancy	3.9
CC(1/2)	0.970	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.3	293	50mM Tris-Cl (pH 7.3), 50 mM potassium phosphate, 2.5 M ammonium sulfate