6QHT

Time resolved structural analysis of the full turnover of an enzyme - 376 ms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	293
Detector technology	PIXEL
Collection date	2017-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0089
Spacegroup name	P 1 21 1
Unit cell lengths	41.360, 78.630, 83.530
Unit cell angles	90.00, 102.79, 90.00

Refinement procedure

Resolution	19.993 - 1.730
R-factor	0.1699
Rwork	0.168
R-free	0.20840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r3u
RMSD bond length	0.014
RMSD bond angle	1.430
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.470	1.830
High resolution limit [Å]	1.730	1.730
Number of reflections	53488
<I/σ(I)>	5.7
Completeness [%]	98.0
Redundancy	40.2
CC(1/2)	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	293	18-20 % (w/v)) PEG3350, 200 mM CaCl2, and 100 mM Tris-HCl pH 8.5