2RKW

Intermediate position of ATP on its trail to the binding pocket inside the subunit B mutant R416W of the energy converter A1Ao ATP synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	73.052, 96.094, 129.941
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.730 - 2.810
R-factor	0.274
Rwork	0.271
R-free	0.33000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c61
RMSD bond length	0.008
RMSD bond angle	1.360
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.130	0.069	0.395
Number of reflections	20054
<I/σ(I)>	8.4
Completeness [%]	87.0	95.8	60.6
Redundancy	5.9	5.8	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	15% glycerol, 20% PEG 400, 0.1M Sodium Chloride, 0.1M Sodium citrate (pH 5.0), VAPOR DIFFUSION, SITTING DROP, temperature 291K