4G61

Crystal structure of IMPase/NADP phosphatase complexed with Mg2+ and phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-02-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 2 21
Unit cell lengths	60.709, 63.054, 141.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.670 - 2.300
R-factor	0.18
Rwork	0.176
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.833
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.809	19.675	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.021	0.408
Rmeas		0.023	0.440
Rpim		0.009	0.164
Total number of observations		5454	25489
Number of reflections	24511
<I/σ(I)>	20.9	64	5.4
Completeness [%]	98.3	95.1	100
Redundancy	7.1	6.5	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.2M MgCl2 6H2O, 0.1M HEPES pH 8.0, 18% (w/v) PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K