4DGD

TRIMCyp cyclophilin domain from Macaca mulatta: H70C mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	36.320, 55.950, 70.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.920 - 1.400
R-factor	0.138
Rwork	0.136
R-free	0.16830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wlw
RMSD bond length	0.014
RMSD bond angle	1.515
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.924	35.455	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.026	0.344
Total number of observations		3552	15123
Number of reflections	28507
<I/σ(I)>	10.8	21.6	2.2
Completeness [%]	97.8	99.1	96.3
Redundancy	3.7	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	25% w/v PEG4000, 8% v/v propan-2-ol, 0.1 M sodium acetate, VAPOR DIFFUSION, SITTING DROP, temperature 290K