5I01

Structure of phosphoheptose isomerase GmhA from Neisseria gonorrhoeae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-13
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	114.360, 130.150, 47.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.910 - 2.370
R-factor	0.2101
Rwork	0.207
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bjz
RMSD bond length	0.009
RMSD bond angle	1.224
Data reduction software	XDS (November 3, 2014)
Data scaling software	XSCALE (November 3, 2014 BUILT=20141118)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.910		2.430
High resolution limit [Å]	2.370	10.600	2.370
Rmerge	0.134	0.018	1.032
Number of reflections	28174
<I/σ(I)>	9.34	31.92	1.71
Completeness [%]	95.8	83.5	97.8
Redundancy	3.7
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M TRIS-HCL pH 8.5, 0.2M magnesium chloride, 30% PEG4000