5MI5

BtGH84 mutant with covalent modification by MA3 in complex with PUGNAc

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	2016-02-01
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	198.221, 52.120, 112.779
Unit cell angles	90.00, 113.24, 90.00

Refinement procedure

Resolution	51.815 - 2.150
R-factor	0.2345
Rwork	0.233
R-free	0.27170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cho
RMSD bond length	0.004
RMSD bond angle	0.634
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.815	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.131	0.588
Number of reflections	58090
<I/σ(I)>	4.3
Completeness [%]	99.8
Redundancy	3.9
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	4% PEG 8K, 125mM Imidazole, 3% TMAO, 15% ethylene glycol