6H90

K145A variant of beta-phosphoglucomutase from Lactococcus lactis inhibited by beryllium trifluoride to 1.3 A.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	52.320, 53.630, 81.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.750 - 1.310
R-factor	0.13672
Rwork	0.135
R-free	0.16270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2whe
RMSD bond length	0.012
RMSD bond angle	1.490
Data reduction software	xia2 (3dii)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.750	1.340
High resolution limit [Å]	1.310	1.310
Rmerge	0.068	1.101
Rmeas	0.081	1.335
Rpim	0.032	0.517
Number of reflections	55835	4062
<I/σ(I)>	13.1	1.5
Completeness [%]	99.9	99.9
Redundancy	6.5	6.5
CC(1/2)	0.999	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291	24-34% PEG 4000 200mM sodium acetate 100mM TRIS pH 7.5