5YYF

Crystal structure of AF9 YEATS domain in complex with a peptide inhibitor "PHQ-H3(Q5-K9)" modified at K9 with 2-furancarboyl group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-23
Detector	MARRESEARCH
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	91.536, 43.992, 89.053
Unit cell angles	90.00, 95.86, 90.00

Refinement procedure

Resolution	42.286 - 1.903
R-factor	0.2029
Rwork	0.202
R-free	0.22420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tmp
RMSD bond length	0.008
RMSD bond angle	0.861
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.12rc1_2801: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.286	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.102	0.897
Rpim	0.050	0.448
Number of reflections	27771	1373
<I/σ(I)>	25.78
Completeness [%]	99.2
Redundancy	5.1
CC(1/2)		0.906

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	0.2M ammonium sulfate, 0.1M sodium citrate tribasic dihydrate, pH 5.6, 25 % (w/v) PEG 4000