9NG9

cis-CaaD T34A mutant soaked with acetylenecarboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-22
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.13
Spacegroup name	C 2 2 21
Unit cell lengths	59.615, 100.242, 146.836
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.090 - 2.350
R-factor	0.2146
Rwork	0.207
R-free	0.27990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.020
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.350	2.350
Rpim	0.138	0.630
Number of reflections	16841	825
<I/σ(I)>	3.19
Completeness [%]	88.8
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.2 M ammonium sulfate 20% w/v PEG 3,350