4CF7

Crystal structure of adenylate kinase from Aquifex aeolicus with MgADP bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-12
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	64.088, 64.697, 86.256
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.265 - 1.594
R-factor	0.1825
Rwork	0.182
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sr0
RMSD bond length	0.007
RMSD bond angle	1.328
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.700	1.640
High resolution limit [Å]	1.590	1.590
Rmerge	0.090	0.620
Number of reflections	48649
<I/σ(I)>	12.2	3.1
Completeness [%]	100.0	100
Redundancy	6.5	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	A 1.5 UL SOLUTION CONTAINING 26 MG/ML OF PROTEIN, 20 MM MGCL2 AND 20 MM ADP IN 50 MM TRIS-HCL PH 7 WAS MIXED WITH 0.2 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE TRIHYDRATE PH 5.6, 30% W/V PEG-4000 IN A 1:1 RATIO; VAPOR DIFFUSION; SITTING DROP; 291 K