4KHQ

Ternary complex of RB69 mutant L415F wit DUMPNPP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	95
Detector technology	CCD
Collection date	2010-07-28
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	80.659, 119.360, 128.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.236 - 2.186
R-factor	0.1808
Rwork	0.179
R-free	0.21250
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.724
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.7_650)
Refinement software	PHENIX ((PHENIX.REFINE: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.186	2.190
Number of reflections	64251
<I/σ(I)>	11.9	3.1
Completeness [%]	99.9	99
Redundancy	6	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	50 MM TRIS, PH 7.5, 10% PEG350, 180 MM CALCIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 295K, temperature 298K