6WS5

Rational drug design of phenazopyridine derivatives as novel inhibitors of Rev1-CT

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	280
Detector technology	PIXEL
Collection date	2019-09-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	.9201
Spacegroup name	P 21 21 21
Unit cell lengths	50.019, 73.023, 85.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.508 - 2.472
Rwork	0.201
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vu7
RMSD bond length	0.014
RMSD bond angle	1.924
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.508	2.570
High resolution limit [Å]	2.470	2.470
Rmerge	0.067	0.784
Rmeas	0.075	0.857
Rpim	0.028	0.470
Number of reflections	11712	1260
<I/σ(I)>	13.7	2
Completeness [%]	99.6
Redundancy	6.4
CC(1/2)	0.999	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	162 mM triammonium citrate and 18% w/v PEG 3350