6DTE

GlcNAc-inspired cyclophellitol bound to NagZ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-12-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	48.910, 88.140, 67.310
Unit cell angles	90.00, 92.03, 90.00

Refinement procedure

Resolution	40.226 - 1.929
R-factor	0.1557
Rwork	0.153
R-free	0.20150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4g6c
RMSD bond length	0.003
RMSD bond angle	0.653
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((dev_3139: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.270	1.970
High resolution limit [Å]	1.929	1.929
Rmerge	0.082	0.309
Number of reflections	42981	2882
<I/σ(I)>	9.3	3.3
Completeness [%]	99.9	98.9
Redundancy	3.6	3.3
CC(1/2)	0.993	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	30-32% PEG8000, 0.1M MES pH 6.6-6.8