8WT1

Crystal structure of S9 carboxypeptidase from Geobacillus sterothermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	194.123, 75.443, 219.740
Unit cell angles	90.00, 93.27, 90.00

Refinement procedure

Resolution	48.940 - 2.000
R-factor	0.2142
Rwork	0.212
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.875
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.940	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.107	1.213
Rmeas	0.125	1.424
Rpim	0.064	0.740
Number of reflections	394267	20613
<I/σ(I)>	7.5	1
Completeness [%]	92.1	97.5
Redundancy	3.7	3.6
CC(1/2)	0.997	0.527

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4	294.15	0.8 M Ammonium sulphate, 0.1 M sodium citrate pH-4.0, 20 mM MES, 100 mM NaCl (Mixed in 1:1)