7VCE

Structural studies of human inositol monophosphatase-1 inhibition by ebselen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	56.290, 75.720, 57.510
Unit cell angles	90.00, 95.60, 90.00

Refinement procedure

Resolution	45.040 - 2.600
Rwork	0.201
R-free	0.24360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4as4
RMSD bond length	0.006
RMSD bond angle	1.169
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.040	2.693
High resolution limit [Å]	2.600	2.600
Number of reflections	14825	1390
<I/σ(I)>	8.57
Completeness [%]	98.8
Redundancy	1.8
CC(1/2)	0.993	0.733

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292.15	0.2 M magnesium formate and 20% (wt/vol) PEG 3350