5ULJ

Crystal structure of Scheffersomyces stipitis Rai1 in complex with (3'-NADP)+ and calcium ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	89.350, 102.476, 101.194
Unit cell angles	90.00, 112.85, 90.00

Refinement procedure

Resolution	49.679 - 1.911
R-factor	0.2083
Rwork	0.208
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.686
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.910	4.110	1.910
Rmerge	0.083	0.061	0.483
Rmeas	0.097	0.071	0.593
Rpim	0.050	0.036	0.338
Total number of observations	470441
Number of reflections	129210
<I/σ(I)>	10.7
Completeness [%]	99.6	99.7	97.9
Redundancy	3.6	3.8	3
CC(1/2)		0.992	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	15% (w/v) PEG 3350 and 0.2 M NH4Cl