39FN

Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut141157

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	73.361, 84.760, 127.078
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.530 - 1.790
R-factor	0.1971
Rwork	0.196
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.454
Data reduction software	XDS
Data scaling software	XDS (Jun 30, 2024 (BUILT 20241002))
Phasing software	PHENIX
Refinement software	PHENIX ((2.0_5824: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.510	5.370	1.900
High resolution limit [Å]	1.790	3.800	1.790
Rmerge	0.074	0.033	0.580
Rmeas	0.081	0.036	0.632
Rpim	0.041
Number of reflections	73248	5005	11799
<I/σ(I)>	18.84
Completeness [%]	95.9
Redundancy	6.2
CC(1/2)	0.999	0.999	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1 uL protein solution (10 mg/mL GmhA, 500 mM sodium chloride, 10 mM HEPES, pH 7.0) + crystallization solution (10% w/v PEG4000, 0.1 M sodium acetate, pH 4.6) suspended over 1.5 M ammonium sulfate. Once crystals were grown, 0.2 uL ligand solution (50 mM Mut141157, 50 mM HEPES, pH 7.5) was added to the drops and allowed to soak for 90 minutes.