7RB6

Low temperature structure of hAChE in complex with substrate analog 4K-TMA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-02
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.987
Spacegroup name	P 31
Unit cell lengths	124.800, 124.800, 130.169
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.980 - 2.400
R-factor	0.1835
Rwork	0.182
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o5r
RMSD bond length	0.002
RMSD bond angle	0.560
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.065	0.650
Number of reflections	87262	8730
<I/σ(I)>	12.9	1.7
Completeness [%]	98.1	98.5
Redundancy	2.6
CC(1/2)	0.983	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	100 mM HEPES, pH 7.5, 10 mM sodium citrate, 6-8% PEG6000