8XKG

Crystal structure of Acinetobacter baumannii IspD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	71.515, 82.065, 83.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.900 - 1.600
R-factor	0.2116
Rwork	0.210
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.498
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.100	0.090	1.448
Rmeas	0.104	0.094	1.532
Rpim	0.029	0.027	0.495
Total number of observations	829532
Number of reflections	65831	3537	3253
<I/σ(I)>	6.9
Completeness [%]	100.0	99.8	100
Redundancy	12.6	11.7	9.3
CC(1/2)	0.991	0.996	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M MES (pH 6.0), 14% PEG 4000