4PCK

Crystal structure of the P22S mutant of N-terminal CS domain of human Shq1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97920
Spacegroup name	P 32 2 1
Unit cell lengths	58.690, 58.690, 146.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.827 - 2.401
R-factor	0.2303
Rwork	0.225
R-free	0.28360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pbd
RMSD bond length	0.007
RMSD bond angle	1.144
Data reduction software	XDS
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.830		2.460
High resolution limit [Å]	2.400	10.740	2.400
Rmerge	0.053	0.019	0.605
Rmeas	0.059	0.022	0.680
Total number of observations	57944
Number of reflections	11757	156	878
<I/σ(I)>	19.07	61.04	2.53
Completeness [%]	97.5	90.2	98.3
Redundancy	4.92

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M HEPES, 0.02 M magnesium chloride hexahydrate, 22% w/v Poly(acrylic acid sodium salt) 5100, 15% v/v glycerol