8V2T

Phosphoheptose isomerase GMHA from Burkholderia pseudomallei bound to inhibitor Mut148591

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)	1.10000
Spacegroup name	P 42 21 2
Unit cell lengths	60.906, 60.906, 92.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.060 - 1.402
R-factor	0.1569
Rwork	0.157
R-free	0.16310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x3y
RMSD bond length	0.008
RMSD bond angle	0.964
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]	39.060	1.452
High resolution limit [Å]	1.402	1.402
Rmerge	0.065	0.438
Rmeas	0.068	0.461
Rpim	0.019	0.140
Number of reflections	34849	3323
<I/σ(I)>	21.23	3.22
Completeness [%]	99.6	96.54
Redundancy	12	10
CC(1/2)	0.999	0.946

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 Mut148591, 50 mM HEPES, pH 7.5) was added to the drops and allowed to soak for 90 minutes.