3QKD

Crystal structure of Bcl-xL in complex with a Quinazoline sulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2007-03-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	65.598, 74.484, 87.828
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.900 - 2.020
R-factor	0.19384
Rwork	0.192
R-free	0.23093
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxj
RMSD bond length	0.010
RMSD bond angle	1.152
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.020	4.350	2.020
Rmerge	0.072	0.036	0.499
Number of reflections	27934
<I/σ(I)>	22.9	45.15	3.15
Completeness [%]	96.5	99.1	55.8
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	1.1M Sodium Citrate, 0.1M Tris pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K