7KWW

X-ray Crystal Structure of PlyCB Mutant K59H

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	127.412, 127.412, 127.412
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.780 - 1.800
R-factor	0.1845
Rwork	0.184
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f87
RMSD bond length	0.017
RMSD bond angle	1.528
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.780	1.865
High resolution limit [Å]	1.800	1.800
Number of reflections	16685	1637
<I/σ(I)>	22.52	2.06
Completeness [%]	100.0
Redundancy	2
CC(1/2)	0.992	0.818

Crystallization Conditions

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