5E8Q

Crystal structure of DHFR in 20% Isopropanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 61
Unit cell lengths	91.946, 91.946, 73.088
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.297 - 1.800
R-factor	0.2002
Rwork	0.197
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3drc
RMSD bond length	0.012
RMSD bond angle	1.375
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.091	0.051	0.519
Total number of observations	261190
Number of reflections	32525
<I/σ(I)>	13.2		5.4
Completeness [%]	99.5	99.1	99.5
Redundancy	8	8.3	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2M CaCl2, 20-35% PEG 6000, 0.1M NaHEPES