3LJ1

IRE1 complexed with Cdk1/2 Inhibitor III

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Detector technology	CCD
Collection date	2008-11-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 32 1 2
Unit cell lengths	125.550, 125.550, 174.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.260 - 3.330
R-factor	0.264
Rwork	0.263
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rio
RMSD bond length	0.007
RMSD bond angle	1.507
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall
Low resolution limit [Å]	51.264
High resolution limit [Å]	3.330
Number of reflections	22895
Completeness [%]	98.4
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop		298	hanging drop, temperature 298K