9JWJ

Structure of Human HDAC2 in complex with inhibitor N-(2-amino-5-(furan-2-yl)phenyl)-4-(1-((phenylsulfonyl)methyl)-1H-1,2,3-triazol-4-yl)benzamid

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)	1
Spacegroup name	P 21 21 21
Unit cell lengths	92.279, 98.562, 139.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.780
R-factor	0.16207
Rwork	0.160
R-free	0.20248
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ly1
RMSD bond length	0.020
RMSD bond angle	1.951
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	1.880
High resolution limit [Å]	1.780	1.780
Rmerge	0.078	0.611
Rmeas	0.088	0.679
Rpim	0.038	0.287
Total number of observations		77155
Number of reflections	110377	16112
<I/σ(I)>	10.8	3.5
Completeness [%]	91.2
Redundancy	4.9	4.8
CC(1/2)	0.997	0.805

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