9P2D

Crystal structure of GH158(Pro) at 1.30 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.86214
Spacegroup name	P 21 21 21
Unit cell lengths	48.108, 70.557, 115.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.700 - 1.300
R-factor	0.1611
Rwork	0.159
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.230
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.110	48.110	1.380
High resolution limit [Å]	1.300	3.890	1.300
Rmerge	0.126	0.041	1.591
Rmeas	0.155	0.048	2.035
Number of reflections	97429	1957	10660
<I/σ(I)>	3.97
Completeness [%]	100.0
Redundancy	13.34
CC(1/2)	0.995	0.997	0.130

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	20% PEG400, 18% PEG8000, 0.1M TRIS pH 8.5, 0.1M MgCl2