2PML

Crystal structure of PfPK7 in complex with an ATP analogue

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2005-05-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9762, 0.9791, 0.9792, 0.9686
Spacegroup name	C 2 2 21
Unit cell lengths	72.554, 81.795, 138.273
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.261
Rwork	0.258
R-free	0.32705
Structure solution method	MAD
RMSD bond length	0.010
RMSD bond angle	1.349
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELXS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.666
High resolution limit [Å]	2.600	2.600
Rmerge	0.050	0.424
Number of reflections	13019
<I/σ(I)>	24.1	4.9
Completeness [%]	100.0	100
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	300	0.1 M Hepes pH7.5; 20% PEG 10K, VAPOR DIFFUSION, SITTING DROP, temperature 300K