8CB9

PBP AccA from A. tumefaciens Bo542 in complex with D-Glucose-2-phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9840
Spacegroup name	P 21 21 21
Unit cell lengths	42.922, 59.183, 183.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.550 - 1.790
R-factor	0.23
Rwork	0.228
R-free	0.27120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8c6r
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	autoPROC
Data scaling software	autoPROC (0.7.4)
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4 (21-NOV-2022))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.665	91.664	1.924
High resolution limit [Å]	1.790	5.633	1.790
Rmerge	0.074	0.034	1.221
Rmeas	0.077	0.036	1.331
Rpim	0.022	0.011	0.508
Total number of observations	406524	18589	10006
Number of reflections	32306	1614	1616
<I/σ(I)>	16.28	50.07	1.21
Completeness [%]	91.9	99.9	49.2
Completeness (spherical) [%]	71.7	99.9	18.8
Completeness (ellipsoidal) [%]	91.9	99.9	49.2
Redundancy	12.58	11.52	6.19
CC(1/2)	0.999	0.999	0.527
Anomalous completeness (spherical)	70.4	100.0	17.4
Anomalous completeness	91.8	100.0	48.6
Anomalous redundancy	6.7	6.9	3.3
CC(ano)	-0.375	-0.618	-0.102
|DANO|/σ(DANO)	0.7	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.384 Å	1.000, 1.000, 1.000
1.769 Å	0.000, 0.000, 0.000
1.740 Å	0.000, 0.000, 0.000

Crystallization Conditions

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