5HWW

Crystal structure of PAS1 complexed with 1,2,4-TMB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	173.15
Detector technology	CCD
Collection date	2012-07-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	45.387, 51.016, 100.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.19806
Rwork	0.192
R-free	0.26941
RMSD bond length	0.017
RMSD bond angle	1.868
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.960
Number of reflections	17149
<I/σ(I)>	49.98
Completeness [%]	98.8
Redundancy	13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	294.15	3.0 M ammonium phosphate, 0.1 M Tris-HCl