3EQR

Crystal Structure of Ack1 with compound T74

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-01-20
Spacegroup name	P 1 21 1
Unit cell lengths	70.785, 42.915, 92.832
Unit cell angles	90.00, 99.67, 90.00

Refinement procedure

Resolution	91.290 - 2.000
R-factor	0.212
Rwork	0.210
R-free	0.25600
RMSD bond length	0.011
RMSD bond angle	1.381
Data scaling software	SCALA (3.1.20)
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.515	91.510	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.122	0.043	0.423
Total number of observations		4267	16994
Number of reflections	35597
<I/σ(I)>	4.3	12.8	1.8
Completeness [%]	94.4	99.8	91.9
Redundancy	3.3	3.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	vapor diffusion, temperature 298K