9LO3

Transition state analogue(GMPK in complex with GMP, ADP, Mg2+ and AlF4- at 277 K)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-27
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 65
Unit cell lengths	96.292, 96.292, 44.901
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.550 - 1.750
R-factor	0.1652
Rwork	0.163
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9jai
RMSD bond length	0.007
RMSD bond angle	1.123
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.150	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.120	0.803
Rmeas	0.126	0.843
Rpim	0.038	0.253
Total number of observations	259480	14596
Number of reflections	24185	1321
<I/σ(I)>	18.4	3.6
Completeness [%]	100.0
Redundancy	10.7	11
CC(1/2)	0.998	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	35% PEG4000, 0.1 M ammonium acetate, 0.1 M trisodium citrate, pH 5.6