3IJS

Structure of S67-27 in Complex with TSBP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-06-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	46.320, 127.910, 156.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.929 - 2.550
R-factor	0.2188
Rwork	0.217
R-free	0.26050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ijh
RMSD bond length	0.003
RMSD bond angle	0.642
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	PHENIX (1.4_4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.930	19.930	2.640
High resolution limit [Å]	2.550	5.460	2.550
Rmerge	0.082	0.050	0.270
Number of reflections	30835
<I/σ(I)>	8.9	15	3.6
Completeness [%]	99.0	99.1	99.2
Redundancy	3.59	3.5	3.68

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	PEG 4000, MgCl2, pH 8.5, vapor diffusion, hanging drop, temperature 298K