8V4J

Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148233

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 42 21 2
Unit cell lengths	60.972, 60.972, 92.429
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.830 - 1.310
R-factor	0.1615
Rwork	0.161
R-free	0.17250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.097
Data reduction software	XDS (Jan 10, 2022 (BUILT 20220220))
Data scaling software	pointless (1.12.12)
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.830	1.357
High resolution limit [Å]	1.310	1.310
Rmerge	0.038	0.271
Rmeas	0.040	0.282
Rpim	0.011	0.076
Number of reflections	42503	4190
<I/σ(I)>	41.13	8.89
Completeness [%]	99.7	100
Redundancy	13.7	13.7
CC(1/2)	1.000	0.985

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) + 1 uL crystallization solution (10% w/v PEG4000, 0.1 M sodium acetate, pH 4.6) were mixed and suspended over 1.5 M ammonium sulfate. Once crystals were grown, 0.2 uL ligand solution (50 mM Mut148233, 50 mM HEPES, pH 7.5) was added to the drops and allowed to soak for 90 minutes.