2C1B

Structure of cAMP-dependent protein kinase complexed with (4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Spacegroup name	P 21 21 21
Unit cell lengths	73.310, 75.160, 80.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.020 - 2.000
R-factor	0.162
Rwork	0.160
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.311
Refinement software	REFMAC (5.1.29)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.040	0.120
Number of reflections	29832
<I/σ(I)>	14	6.3
Completeness [%]	98.0	90.4
Redundancy	3	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1