3U4W

Src in complex with DNA-templated macrocyclic inhibitor MC4b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-21
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 3 2 1
Unit cell lengths	143.610, 143.610, 41.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.375 - 1.900
R-factor	0.1633
Rwork	0.162
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2src
RMSD bond length	0.007
RMSD bond angle	1.117
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.457	41.457	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.038	0.421
Total number of observations		8092	32748
Number of reflections	38862
<I/σ(I)>	13.7	14.8	1.8
Completeness [%]	100.0	99.8	99.9
Redundancy	6	6.2	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	3% glycerol, 200 mM ammonium sulfate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 298K