6E85

1.25 Angstrom Resolution Crystal Structure of 4-hydroxythreonine-4-phosphate Dehydrogenase 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	2018-07-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	97.355, 76.216, 92.113
Unit cell angles	90.00, 106.78, 90.00

Refinement procedure

Resolution	29.670 - 1.250
R-factor	0.11509
Rwork	0.114
R-free	0.13920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hi1
RMSD bond length	0.006
RMSD bond angle	1.283
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	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.053	0.549
Rmeas	0.060	0.654
Rpim	0.028	0.349
Number of reflections	177342	8637
<I/σ(I)>	24.6	2.3
Completeness [%]	99.8	97.7
Redundancy	4.3	3.3
CC(1/2)		0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	292	Protein: 6.9 mg/ml, 0.01M Tris-HCl pH 8.3; Screen: Classics II (G2), 0.2M Lithium sulfate, 0.1M Bis-Tris pH 5.5, 25% (w/v) PEG 3350;