9SXB

Thermococcus sibiricus cyclic 2,3-diphosphoglycerate syntethase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	113.15
Detector technology	PIXEL
Collection date	2023-10-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95374
Spacegroup name	P 21 21 2
Unit cell lengths	162.460, 80.560, 82.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.800 - 2.280
Rwork	0.219
R-free	0.27820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.766
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.830	2.350
High resolution limit [Å]	2.280	2.310
Number of reflections	50337	2366
<I/σ(I)>	11.6
Completeness [%]	100.0	100
Redundancy	13.7	13
CC(1/2)	1.000	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	292.15	The best diffracting crystals grew in condition A3 of the Morpheus screen consisting of 0.12 M divalents mix, 0.1 M Buffer System 1 pH 6.5 and 30% v/v Precipitant Mix 3 (https://calibrescientific.com/en/products/MDL-MD1-47 ).