3DRE

Crystal structure of Human Brain-type Creatine Kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 4A
Synchrotron site	PAL/PLS
Beamline	4A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-07
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	97.963, 97.963, 164.312
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.690 - 2.200
R-factor	0.225
Rwork	0.205
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.280
High resolution limit [Å]	2.200	4.720	2.200
Rmerge	0.135	0.112	0.243
Number of reflections	41184
<I/σ(I)>	13.6
Completeness [%]	99.5	98.2	99.5
Redundancy	11.3	12.2	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M Tris-HCl 20% PEG 4000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K