6AZV

IDO1/BMS-978587 crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-12-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	203.392, 120.868, 101.527
Unit cell angles	90.00, 119.11, 90.00

Refinement procedure

Resolution	45.108 - 2.755
R-factor	0.1986
Rwork	0.195
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2d0t
RMSD bond length	0.016
RMSD bond angle	1.373
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.405	45.405	2.900
High resolution limit [Å]	2.755	8.710	2.755
Rmerge		0.036	0.427
Rmeas	0.139	0.048	0.609
Rpim	0.076	0.026	0.325
Total number of observations	178933
Number of reflections	54682	1755	8019
<I/σ(I)>	10.5	15.8	1.6
Completeness [%]	98.5	96	99.7
Redundancy	3.3	3.2	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	22% PEG-3350, 0.2 M NH4 citrate pH 7