6QHY

Time resolved structural analysis of the full turnover of an enzyme - 100 ms

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	293
Detector technology	PIXEL
Collection date	2016-05-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97627
Spacegroup name	P 1 21 1
Unit cell lengths	41.730, 79.390, 84.440
Unit cell angles	90.00, 102.95, 90.00

Refinement procedure

Resolution	57.136 - 1.698
R-factor	0.2003
Rwork	0.199
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r3u
RMSD bond length	0.006
RMSD bond angle	0.821
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]	57.140	1.800
High resolution limit [Å]	1.698	1.700
Number of reflections	59183
<I/σ(I)>	5.1
Completeness [%]	100.0
Redundancy	64.6
CC(1/2)	0.955

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