9W96

Crystal structure of BioZ C115S from Agrobacterium tumefaciens in complex with galutaryl-CoA

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	2024-08-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 21 21 21
Unit cell lengths	62.718, 128.453, 170.961
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.050 - 2.500
R-factor	0.2179
Rwork	0.216
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.554
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.154	0.110	1.456
Rmeas	0.161	0.115	1.526
Rpim	0.045	0.032	0.445
Total number of observations	616239
Number of reflections	48560	5172	4709
<I/σ(I)>	4.1
Completeness [%]	99.9	100	99
Redundancy	12.7	12.7	10.6
CC(1/2)	0.987	0.985	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	20% v/v glycerol, 10% w/v PEG 4000, 100 mM MES monohydrate, pH 6.5