6V2S

Crystal Structure of chromodomain of MPP8 in complex with inhibitor UNC3866

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-29
Detector	RIGAKU SATURN A200
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.697, 51.043, 73.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.120 - 1.600
R-factor	0.2099
Rwork	0.208
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r93
RMSD bond length	0.012
RMSD bond angle	1.303
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.590	24.590	1.600
High resolution limit [Å]	1.570	8.620	1.570
Rmerge	0.040	0.018	0.805
Rmeas	0.044	0.020	0.873
Number of reflections	20834	155	1002
<I/σ(I)>	28.6	85.8	2.5
Completeness [%]	99.6
Redundancy	6.7	5.3	6.6
CC(1/2)	1.000	1.000	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	30% PEG 4K, 0.2 M magnesium chloride, 0.1 M Tris hydrochloride