4HTR

N149W variant of SiRHP bound to sulfite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	66.458, 76.247, 81.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.069 - 1.600
R-factor	0.1604
Rwork	0.160
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aop
RMSD bond length	0.007
RMSD bond angle	1.556
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.560	4.230	1.560
Rmerge	0.110	0.039	0.487
Number of reflections	59125
<I/σ(I)>	7.7
Completeness [%]	99.3	99.7	90.2
Redundancy	11.2	14	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	298	PEG8000, pH 7.8, VAPOR DIFFUSION, temperature 298K