8RMZ

Apoform of spermine/spermidine acetyl transferase (AtSSAT) from A. thaliana

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	2021-05-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99187
Spacegroup name	P 43 21 2
Unit cell lengths	101.240, 101.240, 48.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.800 - 1.739
R-factor	0.2085
Rwork	0.208
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.587	71.587	1.840
High resolution limit [Å]	1.739	5.263	1.739
Rmerge	0.107	0.056	3.123
Rmeas	0.109	0.057	3.194
Rpim	0.021	0.012	0.667
Total number of observations	570015	26032	24736
Number of reflections	21764	1088	1088
<I/σ(I)>	14.12	34.31	1.36
Completeness [%]	94.8	100	64.8
Completeness (spherical) [%]	81.6	100.0	26.7
Completeness (ellipsoidal) [%]	94.8	100.0	64.8
Redundancy	26.19	23.93	22.74
CC(1/2)	0.999	0.999	0.578
Anomalous completeness (spherical)	80.9	100.0	26.4
Anomalous completeness	94.8	100.0	66.5
Anomalous redundancy	14.1	14.5	12.0
CC(ano)	-0.402	-0.479	-0.017
|DANO|/σ(DANO)	0.6	0.4	0.6

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
1.730 Å	1.000, 1.000, 1.000
1.730 Å	0.000, 0.000, 0.000
2.050 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	292	PEG 4000, Ammonium Sulfate, Na citrate