6NAU

1.55 Angstrom Resolution Crystal Structure of 6-phosphogluconolactonase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-06-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 62
Unit cell lengths	184.745, 184.745, 48.761
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.330 - 1.550
R-factor	0.12721
Rwork	0.126
R-free	0.15552
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qrj
RMSD bond length	0.008
RMSD bond angle	1.376
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MoRDa
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.100	0.711
Rmeas	0.106	0.757
Rpim	0.035	0.258
Number of reflections	138516	6923
<I/σ(I)>	20.5	3.2
Completeness [%]	100.0	100
Redundancy	9.8	8.5
CC(1/2)		0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	Protein: 9.8 mg/ml, 0.01M Tris-HCl pH 8.3, Screen: PACT (F6), 0.2M Sodium formate, 0.1M Bis-Tris propane pH 6.5, 20% (w/v) PEG 3350