6JDC

Crystal structure of N-acetyl mannosmaine kinase in complex with ManNAc from Haemophilus influenzae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.865
Spacegroup name	I 41 2 2
Unit cell lengths	91.102, 91.102, 184.033
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.008 - 2.271
R-factor	0.2191
Rwork	0.217
R-free	0.26630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jdb
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3211: ???)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.010	46.010	2.290
High resolution limit [Å]	2.220	8.870	2.220
Rmerge	0.072	0.021	0.430
Rmeas	0.084	0.024	0.518
Rpim	0.042	0.012	0.283
Total number of observations	69837
Number of reflections	19197	344	1661
<I/σ(I)>	11.3
Completeness [%]	98.1	93.1	93.8
Redundancy	3.6	3.4	2.9
CC(1/2)	0.999	0.999	0.304

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2M sodium malonate 7.0, 20% w/v PEG 3350.