4PSS

Multiconformer model for Escherichia coli dihydrofolate reductase at 100K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-25
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	33.960, 44.823, 98.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.780 - 0.849
R-factor	0.1537
Rwork	0.153
R-free	0.16860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rx2
RMSD bond length	0.011
RMSD bond angle	1.677
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELX
Refinement software	PHENIX (1.8.4-1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.780	0.880
High resolution limit [Å]	0.849	0.850
Rmerge		0.550
Number of reflections	130200
<I/σ(I)>	36.3	2.3
Completeness [%]	98.2	97.2
Redundancy	5.5	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	277	17% PEG 400, 20 mM imidazole pH 7.0, 125 mM MnCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K