9FKR

KAT6A IN COMPLEX WITH SMALL MOLECULE INHIBITOR BAY-184

This is a non-PDB format compatible entry.

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]	100
Detector technology	PIXEL
Collection date	2018-05-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	37.805, 59.921, 65.850
Unit cell angles	92.22, 90.82, 103.20

Refinement procedure

Resolution	44.630 - 2.690
R-factor	0.199
Rwork	0.197
R-free	0.23766
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.268
Data reduction software	XDS (VERSION Nov 11, 2017)
Data scaling software	pointless (1.10.18)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.790	2.850
High resolution limit [Å]	2.690	2.690
Rmeas	0.101	1.307
Number of reflections	15260	2317
<I/σ(I)>	11.5	1.09
Completeness [%]	97.4	91.6
Redundancy	3.5	3.4
CC(1/2)	0.997	0.606

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	RESERVOIR 100 MILLIMOLAR HEPES PH 7.1-7.5, 17-21% PEG 3350 (W/V). PROTEIN CONCENTRATION 7.1 MG/ML, PROTEIN PREINCUBATED WITH 4 MILLIMOLAR ACETYL-COA. DROPS MADE FROM 0.8 MICROLITER PROTEIN AND 0.8 MICROLITER RESERVOIR SOLUTION. CRYSTAL WASHED IN RESERVOIR SOLUTION, THEN COMPOUND BACKSOAKED FOR 10 DAYS AT 10 MILLIMOLAR.