4REG

Crystal Structure Analysis of PF0642

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98038
Spacegroup name	P 31 2 1
Unit cell lengths	79.259, 79.259, 136.103
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.368 - 2.494
R-factor	0.2141
Rwork	0.211
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ps0
RMSD bond length	0.016
RMSD bond angle	1.903
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.560
High resolution limit [Å]	2.494	2.500
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	20% PEG 4000,0.2M Ammonium citrate tribasic , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K