9HG0

Crystal structure of M. smegmatis GMP reductase with XMP* intermidiate in complex with NADP+ and IMP.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	204.800, 204.910, 116.150
Unit cell angles	90.00, 102.31, 90.00

Refinement procedure

Resolution	42.550 - 2.100
R-factor	0.22
Rwork	0.218
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.524
Data reduction software	XDS (20230630)
Data scaling software	XSCALE (20230630)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21_5204)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.550	2.120
High resolution limit [Å]	2.100	2.100
Rmerge	0.169	2.210
Rmeas	0.200	2.596
Rpim	0.105	1.349
Number of reflections	533989	17667
<I/σ(I)>	3.7	0.61
Completeness [%]	99.3	99.07
Redundancy	3.5	3.7
CC(1/2)	0.979	0.171

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	291	0.03 M Magnesium chloride 0.03 M Calcium chloride 20% (v/v) Ethylene glycol 8.5% (v/v) PEG 8000 0.1 M Tris/BICINE, pH 8.3