8C6U

PBP AccA-G145YG440Q mutant from A. tumefaciens Bo542 in apoform 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98011
Spacegroup name	P 21 21 21
Unit cell lengths	53.258, 60.013, 181.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.120 - 1.843
R-factor	0.2368
Rwork	0.234
R-free	0.28370
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	1.890
High resolution limit [Å]	1.840	1.840
Rmerge	0.290	1.640
Rpim	0.087
Number of reflections	51418	3718
<I/σ(I)>	9.8
Completeness [%]	99.9
Redundancy	12
CC(1/2)	0.997	0.126

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	292	PEG 4000, AcNH4, Na citrate