4HCO

Human Plk1-PBD in complex with Thymoquinone at the phophopeptide binding site

Replaces:  4H70Replaces:  3MQ8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-05-29
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	33.260, 102.150, 67.740
Unit cell angles	90.00, 93.96, 90.00

Refinement procedure

Resolution	51.070 - 2.750
R-factor	0.20956
Rwork	0.206
R-free	0.28020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1umw
RMSD bond length	0.008
RMSD bond angle	1.126
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.070	2.900
High resolution limit [Å]	2.750	2.750
Rmerge	0.154	0.387
Number of reflections	11125
<I/σ(I)>	5.3	2.8
Completeness [%]	94.6	91.5
Redundancy	2.4	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	1.4M Sodium Potassium Tartrate, 50mM MES pH 6.5, 100mM Hepes pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K