6KO9

Crystal structure of the Gefitinib Intermediate 1 bound RamR determined with XtaLAB Synergy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-X
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-25
Detector	RIGAKU HyPic-6000HE
Wavelength(s)	1.5406
Spacegroup name	P 1
Unit cell lengths	43.513, 54.792, 92.224
Unit cell angles	74.64, 81.94, 89.98

Refinement procedure

Resolution	18.440 - 2.200
R-factor	0.2236
Rwork	0.220
R-free	0.29920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vvy
RMSD bond length	0.009
RMSD bond angle	1.566
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.440	18.440	2.270
High resolution limit [Å]	2.200	8.800	2.200
Rmerge	0.106	0.078	0.587
Rmeas	0.123	0.092	0.760
Rpim	0.062	0.047	0.476
Total number of observations	138507	1565	8684
Number of reflections	40974	525	3779
<I/σ(I)>	6.2	12.8	1.9
Completeness [%]	99.3	81.9	98.9
Redundancy	3.4	3	2.3
CC(1/2)	0.992	0.989	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	PEG3350, ammonium sulfate, sodium Citrate