6I6R

New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-08
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	206.860, 69.890, 93.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.210 - 2.020
R-factor	0.21433
Rwork	0.213
R-free	0.23985
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w81
RMSD bond length	0.008
RMSD bond angle	1.263
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.210	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.164	1.074
Rmeas	0.184	1.167
Rpim	0.080	0.500
Number of reflections	84849	4347
<I/σ(I)>	5.4	1.3
Completeness [%]	94.4	97.8
Redundancy	4.9	5
CC(1/2)	0.986	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1 M HEPES pH 7.5, 0.26 M Sodium potassium tartrate, 20 % w/v PEG3350