5J99

Ambient temperature transition state structure of arginine kinase - crystal 8/Form I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	298
Detector technology	CMOS
Collection date	2014-05-06
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	63.871, 66.035, 86.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.908 - 1.700
R-factor	0.1502
Rwork	0.149
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m15
RMSD bond length	0.012
RMSD bond angle	1.479
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.908	1.780
High resolution limit [Å]	1.700	1.700
Rmerge	0.093	0.460
Number of reflections	36646
<I/σ(I)>	29.6	1
Completeness [%]	98.0	71
Redundancy	5.9	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	25 mM HEPES, pH 7.5 18% PEG 6000