7EKB

Crystal structure of 4E10 modified with pyrene acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97953
Spacegroup name	C 1 2 1
Unit cell lengths	158.109, 44.890, 86.041
Unit cell angles	90.00, 113.68, 90.00

Refinement procedure

Resolution	34.440 - 1.450
R-factor	0.1208
Rwork	0.120
R-free	0.15050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wy7
RMSD bond length	0.013
RMSD bond angle	1.643
Data reduction software	MOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.500	1.530
High resolution limit [Å]	1.450	1.450
Rmerge	0.089	0.775
Rpim	0.040	0.464
Number of reflections	96390	12753
<I/σ(I)>	11.2	3
Completeness [%]	98.1	89.9
Redundancy	5.6	3.8
CC(1/2)	0.996	0.454

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	12% PEG 4,000; 200 mM Ammonium sulfate; 100 mM sodium acetate