6MLW

Crystal structure of X. citri phosphoglucomutase in complex with 2-fluoro mannosyl-1-methyl-phosphonic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-01-31
Detector	RDI CMOS_8M
Wavelength(s)	1.000001
Spacegroup name	P 21 21 21
Unit cell lengths	43.781, 54.587, 172.909
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.440 - 1.900
R-factor	0.1922
Rwork	0.189
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bmn
RMSD bond length	0.007
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.640	1.940
High resolution limit [Å]	1.900	1.900
Number of reflections	33637	2097
<I/σ(I)>	6.2	0.7
Completeness [%]	100.0	99.9
Redundancy	6.9	6.9
CC(1/2)	0.991	0.334

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	22% PEG 8000, 0.2 M MgCl2, 0.1 M HEPES, pH 7.5