6TMQ

Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 64
Unit cell lengths	110.368, 110.368, 83.863
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.038 - 2.112
Rwork	0.176
R-free	0.23430
Structure solution method	MIR
RMSD bond length	0.007
RMSD bond angle	1.531
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.038	2.324
High resolution limit [Å]	2.112	2.112
Rmerge	0.127	1.857
Number of reflections	19218	960
<I/σ(I)>	13.8	1.5
Completeness [%]	83.3	69.9
Redundancy	10.1
CC(1/2)	0.999	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	277	0.1 M Sodium acetate pH 5.8 0.125 M Magnesium chloride