9LEP

The co-crystal structure of BCAT2 with itaconate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2024-05-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 32
Unit cell lengths	85.582, 85.582, 106.837
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.790 - 2.000
R-factor	0.1749
Rwork	0.173
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.065
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.144	0.072	0.774
Rmeas	0.152	0.076	0.817
Rpim	0.049	0.025	0.259
Total number of observations	556077
Number of reflections	59145	2965	2970
<I/σ(I)>	4.5
Completeness [%]	100.0	100	100
Redundancy	9.4	9.1	9.6
CC(1/2)	0.990	0.997	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.01 M Zinc acetate dihydrate, 1.5 M Ammonium sulfate, 0.1 M MES, pH 6.0