In the laboratory-based disciplines, selection of a principal investigator (PI) and research laboratory (lab) indelibly shapes doctoral students’ experiences and educational outcomes. Framed by the theoretical concept of person–environment fit from within a socialization model, we use an inductive, qualitative approach to explore how a sample of 42 early-stage doctoral students enrolled in biological sciences programs made decisions about fitting with a PI and within a lab. Results illuminated a complex array of factors that students considered in selecting a PI, including PI relationship, mentoring style, and professional stability. Further, with regard to students’ lab selection, peers and research projects played an important role. Students actively conceptualized trade-offs among various dimensions of fit. Our findings also revealed cases in which students did not secure a position in their first (or second) choice labs and had to consider their potential fit with suboptimal placements (in terms of their initial assessments). Thus, these students weighted different factors of fit against the reality of needing to secure financial support to continue in their doctoral programs. We conclude by presenting and framing implications for students, PIs, and doctoral programs, and recommend providing transparency and candor around the PI and lab selection processes.