2HCR

crystal structure of human phosphoribosyl pyrophosphate synthetase 1 in complex with AMP(ATP), cadmium and sulfate ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-06-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	170.236, 170.236, 61.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 2.200
R-factor	0.205
Rwork	0.205
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h06
RMSD bond length	0.008
RMSD bond angle	1.163
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	d*TREK (7.1SSI)
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	24.660	2.280
High resolution limit [Å]	2.200	4.730	2.200
Rmerge	0.074	0.030	0.359
Total number of observations		19897	18908
Number of reflections	32945
<I/σ(I)>	7.9	22.4	2.1
Completeness [%]	97.1	94.7	96.8
Redundancy	5.59	5.33	5.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.15	293	0.1M citric acid, 1.3M ammonium sulfate, 0.02M sodium dihydrogen phosphate, 0.4M sodium chloride, 0.01M ATP, 0.01M cadmium chloride, pH 4.15, VAPOR DIFFUSION, HANGING DROP, temperature 293K