7KWT

X-ray Crystal Structure of PlyCB Mutant Y28H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95366
Spacegroup name	I 4 3 2
Unit cell lengths	131.154, 131.154, 131.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.470 - 1.790
R-factor	0.1901
Rwork	0.189
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f87
RMSD bond length	0.003
RMSD bond angle	0.607
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.470	1.851
High resolution limit [Å]	1.790	1.790
Number of reflections	18530	1786
<I/σ(I)>	26.55
Completeness [%]	99.9
Redundancy	2
CC(1/2)	1.000	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	293	0.1M HEPES (pH 6.0), 0.2M sodium citrate, 25% methylpentanediol