4PHL

TbrPDEB1-inhibitor complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	110.195, 119.265, 68.144
Unit cell angles	90.00, 106.97, 90.00

Refinement procedure

Resolution	30.962 - 1.950
R-factor	0.1614
Rwork	0.160
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i15
RMSD bond length	0.012
RMSD bond angle	1.137
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.060	0.034
Number of reflections	59427
<I/σ(I)>	17.9	3.6
Completeness [%]	97.0	71.7
Redundancy	7	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	277	0.1 M MES, 0.2 M guanidine, 0.4 M sodium formate and 16% w/v PEG 3350