8C6R

PBP AccA 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	2021-03-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	53.339, 59.341, 181.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.940 - 1.884
R-factor	0.21
Rwork	0.208
R-free	0.25070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zeb
RMSD bond length	0.009
RMSD bond angle	1.050
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.689	90.689	2.145
High resolution limit [Å]	1.884	6.905	1.884
Rmerge	0.140	0.045	1.532
Rmeas	0.146	0.047	1.614
Rpim	0.041	0.013	0.495
Total number of observations	282491	13455	11289
Number of reflections	21932	1097	1098
<I/σ(I)>	12.5	38.37	1.68
Completeness [%]	91.5	99.6	64.9
Completeness (spherical) [%]	46.2	99.6	7.3
Completeness (ellipsoidal) [%]	91.5	99.6	64.9
Redundancy	12.88	12.27	10.28
CC(1/2)	0.998	0.999	0.587
Anomalous completeness (spherical)	43.8	100.0	6.1
Anomalous completeness	90.9	100.0	62.1
Anomalous redundancy	7.0	7.5	5.8
CC(ano)	-0.149	-0.395	-0.035
|DANO|/σ(DANO)	0.8	0.6	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
3.219 Å	1.000, 1.000, 1.000
2.323 Å	0.000, 0.000, 0.000
1.811 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, Na citrate and AcNH4