8ORU

cyclic 2,3-diphosphoglycerate synthetase from the hyperthermophilic archaeon Methanothermus fervidus bound to 2,3-diphosphoglycerate and ADP.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-18
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	71.234, 71.478, 103.543
Unit cell angles	97.02, 103.42, 99.05

Refinement procedure

Resolution	69.920 - 2.230
Rwork	0.216
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.920	2.270
High resolution limit [Å]	2.230	2.230
Rmerge	0.081
Rmeas	0.115
Number of reflections	92153	4558
<I/σ(I)>	6.3
Completeness [%]	97.7	97
Redundancy	1.8	1.9
CC(1/2)	0.986	0.382

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8.5	292.15	The substrate bound crystals grew in condition E12 of the Morpheus screen consisting of 0.12M Ethylene glycols mix, 0.1M Buffer System 3 pH 8.5 and 37.5% v/v of Precipitant Mix 4. where the different solution are: Ethylene glycols mix: 0.3M Diethylene glycol; 0.3M Triethylene glycol; 0.3M Tetraethylene glycol; 0.3M Pentaethylene glycol. Buffer system 3: Tris (base); BICINE pH 8.5 Precipitant mix 4: 25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350