9K0G

Structure of Human HDAC2 in complex with inhibitor N-(2-aminophenyl)-4-(1-((phenylsulfonyl)methyl)-1H-1,2,3-triazol-4-yl)benzamide

This is a non-PDB format compatible entry.

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	2018-07-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	92.136, 98.480, 139.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.620
R-factor	0.16523
Rwork	0.164
R-free	0.19636
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ly1
RMSD bond length	0.020
RMSD bond angle	1.998
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.710
High resolution limit [Å]	1.620	1.620
Rmerge	0.071	0.595
Rmeas	0.083	0.697
Rpim	0.042	0.359
Total number of observations		86538
Number of reflections	159457	23177
<I/σ(I)>	10.1	2.9
Completeness [%]	99.3
Redundancy	3.7	3.7
CC(1/2)	0.997	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1 M CHES pH 9.5, 35-38% (v/v) PEG 600)